International Symposium On Molecular Spectros

AD-A24 4 850
46th
THE OHIO STATE UNIVERSITY
INTERNATIONAL SYMPOSIUM ON
MOLECULAR SPECTROSCOPY
JUNE 17-21, 1991
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Under the Sponsorship of The Department of Physics

The Department of Chemistry
The Graduate School of the University and
The U.S. Army Research Oftice
92-00706
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INFORMATION
ACCOMMODATIONS. The check-in for dormitory accommodations is located in Drackett
.rl Drive.
Tower (F) or
BANQUET: This will take place at the Ohio State University Faculty Club (H) on
Wednesday, June 19, 1991, at 7:00 p.m. preceded by a reception starting at
6.00 p.m. Prof. Takeshi Oka, Robert A. Milliken Distinguished Service Professor
of the University of Chicago will speak on "ASTRONOMY AND SPECTROSCOPY".
MAIL:' Address your mail for delivery during the Symposium to. c/o MOLECULAR
SPECTROSCOPY SYMPOSIUM, Department of Physics, The Ohio State University,
174 West 18th Avenue, Columbus, Ohio, 43210, U.S.A.
PARKING: Please purchase your parking permits when you check into the dorms or
at the Registration Desk. These permits allow you to park in the Tuttle-Woodruff
parking lot only. The permits must be displayed on the front windshield of your
car. Please follow all traffic rules to avoid the issuance of tickets.,
The Registration Desk will be located in Room 1036, Physics
REGISTRATION:
It will be kept open between 8:30 a.m, - 12 n and 1:00 - 4:30 p.m.,
Laboratory.
Monday through Friday. The registration fee is $65.00 per participant and $55.00
if paid by May 10., The special rate of $25.00 per Graduate Student will be
reduced to $20.00 if paid by May 10.
They will be held in., Independence Hall (B), Physics Lab (D), and
SESSIONS:
Letters in parentheses correspond to the campus map
Evans Chemical Lab (E).
below,
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TAYLOR TOWER
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BINDEPENDENCE
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C. POST OFFICE
D. pHYSICS LABORATORY
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(Smith Lab)
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LABORATORY
DRACKT
TOWER
(Check-In)
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ELECTRONICS
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LABORATORY
(located between buildings
and D, Immediately to
the West of building C)
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REPORT DOCUMENTATION' PAGE
FrM Appoved
OM8 No. 0704-188
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1. AGENCY USE ONLY (Leave blank)
2. REPORT DATE
3. REPORT TYPE AND DATES COVERED
July 1991
Final
6 Mar 91 - 5 Mar 92
4. TITLE AND SUBTITLE
S. FUNDING NUMBERS
Forty-Sixth International Symposium on Molecular

Spectroscopy
DAAL03-89-G-0020
6. AUTHOR(S)
K. Narahari Rao
(principal investigator)
7. PERFORMING ORGANIZATION NAME(S) AND ADORESS(ES)
8. REPORT
PERFORMING
ORGANIZATION
NUMBE.
Ohio State University

Columbus, OH
9. SPONSORING/MONITORING AGENCY NAME(S) AND ADDRESS(ES)
U. S. Army Research Office

P. 0. Box 12211
Research Triangle Park, NC
10. SPONSORING/MONITORING
AGENCY REPORT NUMBER

27709-2211
26430.3-PH-CF
11. SUPPLEMENTARY NOTES
The view, opinions and/or findings contained in this report are those of the
author(s) and should not be construed as an official Department of the Army
position, policy, or decision, unless so designated by other documentation.
12a. DISTRIBUTION / AVAILABILITY STATEMENT
12b. DISTRIBUTION CODE
Approved for public release; distribution unlimited.
13. ABSTRACT (Maximum 200 words)
The symposium was held as scheduled.

Ohio State University.
Abstracts of tie papers were published by
14. SUBJECT TERMS
15. NUMBER OF PAGES
177
16. PRICE CODE
Molecular Spectroscopy, Symposium

17. SECURITY CLASSIFICATION
OF REPORT
OF THIS PAGE
OF ABSTRACT
UNCLASSIFIED
UNCLASSIFIED
UNCLASSIFIED
NSN 7540-01-280-5500
20. LIMITATION OF ABSTRACT
UL
Standard Form 298 (Rev 2-89
MONDAY, JUNE 17, 1991 -- 8:45 A.M.

Auditorium, Independence Hall
Chair before Intermission:
FRANK C. DE LUCIA, Department of Physics,

The Ohio State University, Columbus, Ohio.
Chair After Intermission:
RACHAEL BARBOUR, BP Research, Cleveland, Ohio;

and President, Coblentz Society.
Plenary Session
MAL.
STRATOSPHERIC SPECTROSCOPY: UARS AND BEYOND ..................... 35 min.

(UARS - Upper Atmospheric Research Satellite)
HERBERT M. PICKETT, Jet Propulsion Laboratory, California
Institute of Technology, Pasadena, California, 91109.
MA2.
MILLIMETER AND SUBMILLIMETER WAVE SPECTROSCOPY OF REACTIVE

SPECIES ........................................... .......... ...35 min.
CLAIRE DEMUYNCK, Laboratoire de Spectroscopie Hertzienne,
Universite de Lille-Flandres-Artois, CNRS,
59655 Villeneuve d'Ascq, France.
MA3.
HIGH RESOLUTION MICROWAVE FOURIER TRANSFORM AND STARK

EFFECT STUDIES OF SMALL NITROGEN COMPOUNDS ....................... 35 min,
DIETER H. SUTTER, Christian-Albrechts-Universitat, Kiel,
Germany,
Intermission
COBLENTZ PRIZE AND AWARD LECTURE (11 A.M.
MA4.
12 NOON)
CHEMISTRY AND SPECTROSCOPY AT MATERIALS INTERFACES:WHAT WE KNOW

AND KNOW NOT .................................................. 35 min.
P. W. BOHN, Department of Chemistry and Beckman Institute,
University of Illinois at Urbana-Champaign, Urbana, Illinois,
61801.
MEMO TO THOSE CHAIRING SESSIONS

The program as given in this BOOK OF ABSTRACTS incorporates
all changes that came to our attention until May 1. Please
follow the schedules as given In this book while conducting
sessions.
YOUR HELP IS APPRECIATED IMMENSELY
2
MONDAY, JUNE 17, 1991 -- 1:30 P.M.
Room 1153, Physics Laboratory

Chair Before Intermission:
MARK. D. MARSHALL, Amherst College, Amherst,

Massachusetts.
Chair Ater Intermission:
J. S. MUENTER, University of Rochester, Rochester, New York.
MEl.
THE INFRARED SPECTRUM OF Ar-HCCH REVISITED ..................................... 15 min.(l:30)

T. A. HU, LING HONG SUN, and J. S. MUENTER, Department of Chemistry,
University of Rochester, Rochester, New York, 14627.
ME2.
THE DIPOLE MOMENTOFCO2-CO .................................................... 10 min.(1:47)

RATAN BHATTACHARJEE, MICHAEL SZAFRANSKI, and J. S. MUENTER, Department
of Chemistry, University of Rochester, Rochester, New Yok, 14627.
ME3.
DISSOCIATION OF SMALL METHANOL CLUSTERS AFTER EXCITATION OF THE O-H

STRETCH VIBRATION AT 2.7u....I................................................. 15 min.(1:59)
A. KULCKE, F. HUISKEN, Max-Planck-Institut fUr Stromungsforachung,
D-3400 G'6ttingen, Federal Republic of Germany; C. LAUSH and
J. M. LISY, Department of Chemistry, University of Illinois,
Urbana, Illinois, 61801.
ME4.
SPECTROSCOPY AND RELAXATION OF I2-Ar CLUSTERS: GEMINATE RECOMBINATION

WITHIN SMALL GAS PHASE CLUSTERS ............................................... 15 min.(2:16)
J. TELLINGHUISEN, Department of Chemistry, Vanderbilt University,
Nashville, Tennessee, 37235; S. FEI, X. ZHENG, and M, C. HEAVEN,
Depertment of Chemistry, Emory University, Atlanta, Georgia, 30322.
ME5.
SPECTROSCOPY AND PREDISSOCIATION DYNAMICS OF OH/D-Ne A2E ................... 15 min.(2:33)

S. FEI, X. ZHENG, Y. LIN, and M. C, HEAVEN, Department of Chemistry,
Emory University, Atlanta. Georgia, 30322.
ME6.
ICROWAVE AND INFRARED SPECTRA OF C2H4--HCCH ................................... 15 min.(2:50)

G. T. FRASER, F. J. LOVAS, R. D. SUENRAM, Molecular Physics Division,
National Institute of Standards and Technology, Gaithersburg, Maryland,
20899; J. Z. GILLIES, Department of Chemistry, Siena College,
Loudonville, New York, 12221; and C. W. GILLIES, Department of
Chemistry, Rensselaer Polytechnic Institute, Troy, New York, 12180.
Intermission
ME7.
OPTHOTHERMAL-DETECTED MICROWAVE-SIDEBAND C02-LASER SPECTROSCOPY OF NCH-NH 3 ..... 15 min.(3:20)

G. T. FRASER, A. S. PINE, R. D. SUENRAM, Molecular Physics Division,
National Institute of Standards and Technology, Gaithersburg,
Maryland, 20899; W. A. KREINER, guest researcher at NIST, Permanent
address. Abteilung fur Physikalische Chemie, Universitat Ulm,
Oberer Eselsberg, D-7900 Ulm, West Germany..
ME8.
MICROWAVE AND SUBMILLIMETER SPECTROSCOPY OF Ar-NH 3 STATES CORRELATING WITH

Ar + NH3 (J=1, Jkl-l) .......................................................... 15 min.(3:37)
E. ZWART, H. LINNARTZ, W. LEO MEERTS, Fysisch Laboratorium, University
of Nijmegen, Toernooiveld, 6525 ED Nijmegen, The Netherlands;
G. T. FRASER, Molecular Physics Division, National Institute of
Standard. and Technology, Gaithersburg, Maryland, 20899;
D. D. NELSON, JR., Aerodyne Research Corporation, 45 Manning Road,
Billerica, Massachusetts, 01821; and W. KLMPERER, Department of
Chemistry, Harvard University, Cambridge, Massachusetts, 02138.
ME9.
MICROWAVE AND TUNABLE FAR-INFRARED LASER SPECTROSCOPY OF AMMONIA-WATER

DIMER .......................................................................... 15 min.(3:54)
P. A. STOCKMAN, R.E. BUMGARNER, S. SUZUKI, P. G. GREEN, and
G. A. BLAKE, Department of Geology and Planetary Sciences 170-25,
California Institute of Technology, Pasadena, California, 91125.
3
MEIO.
THE MICROWAVE SPECTRUM OF BENZENEoSO 2 :
A NEARLY FREE INTERNAL ROTOR ...........
15 min.(4:11)
A. TALEB-BENDIAB, K. W. HILLIG, II, and R. L. KUCZKOWSI, Department

of Chemistry, University of Michigan, Ann Arbor, Michigan, 48109.
MEII.
THE MICROWAVE SPECTRUM OF TOLUENES0 2 :
A LOW BARRIER INTERNAL ROTOR ........... 15 min.(4:28)
A. TALEB-BENDIAB, K. W. HILLIG, II, and R. L. KUCZKOWSKI, Department

of Chemistry, University of Michigan, Ann Arbor, Michigan, 48109.
ME12.
VIBRATIONAL AND ROTATIONAL PROPENSITY RULES FOR THE VIBRATIONAL

PREDISSOCIATION OF Ar-CO2 ... . . . . . . . . . . . . . Arrived Late .......................... 15 min.(4:45)
E. J. BOHAC, MARK D. MARSHALL, and R. E. MILLER, Department of
Chemistry, University of North Carolina, Chapel Hill, North Carolina,
27599; Permanent addrf as of Marshall: Department of Chemistry,
Amherst College, Amherst, Massachusetts, 01002.
ME13. PERTURBATIONS IN THE 311VIBRATIONAL SPECTRUM OF THE ACETYLENE-CARBON

MONOXIDE VAN DER WAALS MOLECULE, HOCH-CO ........... Arrived Late ................ 15 min.(5:02)
MARK D. MARSHALL, R. E. Miller, Department of Chemistry, University of
North Carolina, Chapel Hill, North Carolina, 27599; J. S. MUENTER,
Department of Chemistry, University of Rochester, Rochester, New York,
14627; Permanent address of Marshall: Department of Chemistry,
Amherst College, Amherst, Massachusetts, 01002.
TO ALL THOSE PRESENTING PAPERS:

Please use 2" x 2" (5 cm x 5 cm) slides and give
them to the projectionist at the beginning of th'n
sessi on.
Overhead projectors are available i n each of the
rooms where tie sessions are held.
If you plan
to use them, please advise your projectionist at
the start of the session so he or she can be ready
to have equipment moved around as needed.
Thank you,
Aesesslon Far
ITIS
MDTIC
QRA&I
Unannowiced
TAB
0]
Justification
By
Distribution/
Availability Codes
Dist
Avail and/or
Special
v'1 I
4
MONDAY, JUNE 17, 1991
-1:30
P.M.

L. H. COUDERT, Universit6 Pierre et Marie Curie et

CNRS, Paris, France.
R. H. SCHWENDFAAN, Michigan State University, East Lansing,

Michigan.
MFI,
SPECTRUM OF THE v1
BAND OF CYANURIC FLUORIDE.............................. 10 min.(1:30)
P. E. !rLEMING and C. W. MATHEWS, Laser Spectroscopy Facility, Department of

Chemistry, TeOhio State University, Columbus, Ohio, 43210.
MF2.
THE BENDING STATES ASSOCIATED WITH THE EXCITED STRETCHING STATES

v1, v2, 2v3 and V2 + V3 of HCNO........................................... 15 min.(1:42)
B. P. WINNEWISSER, M. WINNEWISSER, and S. ALBERT, Physikaliach
Chemiaches Institut, Justus-Liebig-Univeraitat, D.-6300 Giessen,
Germany.
MF3.
ROVIBRATIONAL ANALYSIS OF THE HIGH RESOLUTION FT-IR SPECTRA OF THE C-N

STRETCHING BANDSv1 AND v OF ISOCYANOGEN, CNCN............................ 15 min.(1;59)
F. STROH and M. WINNEWISSER, Physikaliach Cheminches Inatitut,
Justus-Liebig-Universitat, D-6300 Giessen, Germany.
MF4.
OBSERVATION OF DYNAMIC STARK SPLITTING IN INFRARED-INFRARED DOUBLE RESONANCE

IN METHYL FLUORIDE....................................................... 15 min.(2:16)
QUAN SONG and R. H. SCHWENDEIAN, Department of Chemistry, Michigan
State University, Eat Lansing, Michigan, 48824.
MF5.
FOREIGN GAS EFFECTS ON COLLISIONAL ENERGY TRANSFER IN METHYL FLUORIDE

OBSERVED BY FOUR-LEVEL INFRARED-INFRARED DOUBLE RESONANCE................... 15 min,(2:33)
QUAN SONG and R. H. SCHWENDD(AN, Department of Chemistry, Michigan
State University, East Lansing, Michigan, 48824,
MF6.
POLARIZATION EFFECTS IN INFRARED-INFRARED DOUBLE RESONANCE IN METHYL

FLURIDE ................................................................ 15 min.(2:.50)
UHYON SHIN and R. H. SCHWENDD(AN. Department of Chemistry, Michigan
State University, East Lansing, Michigan, 48824.
Intermission
MF7.
TRANS-BEND (TUNNELING) AND OVERALL ROTATION ENERGY LEVELS FOR (HF)

....
2
AND ISYI'PONERS................... Arrived Late........................
5mn(:0
15mn(:O
V. C. EPA, P. R. BUNKER, Herzberg Institute of Astrophysics, National

Research Council of Canada, Ottawa, Ontario KIA 0R6, Canada; and
P. C. GOMEZ, Departmento de Estructura Atomico-Nolecular y
Espectroscopie, Universidad Coaplutense de Madrid, 28040 Madrid, Spain.
MF8.
TORSIONAL SPECTRA OF CH3CH3 AND CD3CD3 : INTENSITY ANALYSIS..................15s min,(3:37)

N. MOAZZEN-ARMADI, Department of Physics, University of Lethbridge,
Lethbridge, Alberta TIK 3M4, Canada; A.R.W. MCKELLAR, J.W.C. JOHNS,
Herzberg Institute of Astrophysics, National Research Council of
Canada, Ottawa, Ontario KIA 0R6, Canada; and I. OZIER, Department of
Physics, University of British Columbia, Vancouver, British Columbia
V6T 2A6, Canada.
MF9.
ROTATIONAL DEPENDENCE OF THE PSEUDO-ROTATION TUNNELING SPLITTING IN PF 5 .
. . . . . . .15
L. H. COUDERT, Laboratoire de Physique Mol~culaire et Atmosph~rique,

Universit6 Pierre et Marie Curie et CNRS, 75252 Paris Cedex 05, France.
min,(3:5 4 )
5
MFIO.
ROVIBRATIONAL HAMILTONIAN FOR TRIATOKIC MOLECULE IN RADAU'S COODINATES ........ 15 min.(4:11)

L. H. COUDERT, Laboratoire de Physique Mol~culaire et Atmosphirique,
Universiti Pierre et Marie Curie et CNRS, 75252 Paris Cedex 05, France.
MFl.
VIBRATIONAL SPECTRA, RING-PUCKERING POrENTIAL ENERGY FUNCTION, AND

CONFORMATION OF 1,3-DISILACYCLOPENT-4-ENE .....................................
10 min.(4:28)
LLOYD F. COLEGROVE and JAAN LAANE, Department of Chemistry, Texas

A&M University, College Station, Texas 77843.
MF12.
I-TYPE RESONANCE IN THE v 5 BENDING MODE REGION OF C2H2 AT 14 Um ............... 15 min.(4:40)

MARK WEBER, W. E. BLASS, Molecular Spectroscopy Laboratory, Department
of Physics and Astronomy, The University of Tennessee, Knoxville,
Tennessee, 37996-1200; W. C. MAGUIRE, and J. J. HILLMANN, Goddard
Space Flight Center, Code 693, Greenbelt, Maryland, 20771.
MF13.
PERPENDICULAR BANDS OF CYCLOPROPANE IN THE 3.5 un REGION .......
.......... 15 min.(4:57)
D. W. MERDES, Applied Research Laboratory, Pennsylvania State University,

State College, Pennsylvania, 16804; J. PLIVA, Department of Physics,
Pennsylvania State University, University Park, Pennsylvania, 16802; and
A. S. PINE, Molecular Physics Division, National Institute of Standards
and Technology, Gaithersburg, Maryland, 20899.
6
MONDAY, JUNE 17, 1991
1:30 P.M.

JULANNA GILBERT, University of Denver, Denver,

Colorado.
MARILYN E. JACOX, National Institute of Standards

and Technology, Gaithersburg, Maryland.
MG1.
MATRIX REACTIONS OF BORON ATOMS WITH OXYGEN MOLECULES. INFRARED SPECTRA OF

SEVERAL BORON-OXYGEN SPECIES .................................................. 15 min.(1:30)
T. R. BURKHOLDER and L. ANDREWS, Department of Chemistry, University of
Virginia, Charlottesville, Virginia, 22901.
MG2.
MATRIX REACTIONS OF SULFUR ATOMS AND FLUORINE. INFRARED SPECTRA OF SF, SF2
AND SF3 IN SOLID ARGON ........................................................ 15 min.(1:47)
P. HASSANZADEH and L. ANDREWS, Department of Chemistry, University of
MG3.
INFRARED SPECTRA OF NEW NITROGEN-SULFUR SPECIES IN ARGON MATRICES ............. 15 min.(2:04)

P. HASSANZADEH and L. ANDREWS, Department of Chemistry, 'iversity of
MG4.
THE VIBRATIONAL SPECTRA OF CO+ , C202+ , AND C202" ISOLATED IN SOLID NEON ....... 15 min,(2:21)
WARREN E. THOMPSON, National Science Foundation, Washington, D.C.,
20550; and MARILYN E. JACOX, Molecular Physics Division, National
Institute of Standards and Technology, Gaithersburg, Maryland, 20899.
MG5.
THE MID-AND NEAR-INFRARED SPECTRA OF HC2 ISOLATED IN SOLID ARGON AND NEON ..... 15 min.(2:38)
DANIEL FORNEY and MARILYN E. JACOX, Molecular Physics Division, National
Intermission
MG6.
MATRIX ISOLATION STUDIES OF CHEMICAL VAPOR DEPOSITION: THE

(CH3 )3Ga/AsH 3 AND (CH3 )3Ga/PH3 SYSTE4S ........................................ 15 min.(3:05)
ELIZABETH A. PIOCOS and BRUCE S. AULT, Department of Chemistry,
University of Cincinnati, Cincinnati, Ohio, 45221-0172.
MG7.
INFRARED MATRIX ISOLATION STUDY OF THE REACTION OF B2 H6 WITH NH3

AND THE METHYLAMINES .......................................................... 15 min.(3:22)
JOHN D. CARPENTER and BRUCE S. AULT, Department of Chemistry, University
of Cincinnati, Cincinnati, Ohio, 45221-0172.
MG8.
SPECTROSCOPY OF LOW TEMPERATURE MATRIX ISOLATED NX2 RADICALS .................. 15 min.(3:39)

JULANNA V. GILBERT, Department of Chemistry, University of Denver,
Denver, Colorado, 80208.
MG9.
CHARACTERIZATION OF TRAPPING SITES IN RELAXED RARE GAS MATRICES USING

MONTE-CARLO SIMULATIONS OF INFRARED MATRIX SHIFTS .............................
15 min.(3:56)
MARK R. DAVIES and RO'"2RT J. LE ROY, Guelph-Waterloo Centre for

Graduate Work in Chemiutry, University of Waterloo, Waterloo, Ontario
N2L 3G1, Canada.
MG1O.
OBSERVATION OF A C*C STRETCHING FUNDAMENTAL FOR C6H IN SOLID Ar .............

T. J. DOYLE, W.R.M. GRAHAM, Department of Physics, Texas Christian
University, Fort Worth, Texas, 76129; and L. N. SHEN, Chemical
Engineering, Yale University, New Haven, Connecticut, 06520.
15 min.(4:13)
7
MGI1.
FT VIBRATIONAL SPECTROSCOPY OF Si 2 C IN SOLID ARGON ............................
15 min.(4:30)
J. D. PRESILLA-MARQUEZ, C.M.L. RITTBY, and W.R.M. GRAHAM, Department

of Physics, Texas Christian University, Forth Wo-th, Texas 76129.
MG12.
DIATONIC MOLECULES FORMED BY Mo AND W WITH Cu, Ag, AND Au ..... Arrived Late.....15 min.(4:47)
Y. M. HAMRICK, R. J. VAN ZEE, and W. WELTNER, JR., Department of
Chemistry, University of Florida, Gainesville, Florida, 32611-2046.
MG13.
THE GROUND STATE OF THE B3 MOLELE ................ Arrived Late ................ 10 min.(5:04)
Y. M. HAMRICK, R. J. VAN ZEE, and W. WELTNER, JR., Department of
Chemistry, University of Florida, Gainesville, Florida, 32611-2046.
8
TUESDAY, JUNE 18, 1991
8:30 A.M.

MAN-CHOR CHAN, University of Chicago, Chicago, Illinois.
V. MALATHY DEVI, College of William and Mary, Williamsburg,

Virginia.
TAI.
HIGH SENSITIVE LASER SPECTROSCOPY OF HIGHLY EXCITED MOLECULAR STATES

....................................... Invited Paper .......................... 30 min.(8:30)
L. N. SINITSA, Institute of Atmospheric Optics, SB USSR Academy of
Science, Tomsk, 634055, USSR.
TA2.
INTERFACING A 4 METER BASE LENGTH MULTIPASS CELL WITH THE BRUKER FTIR:
(0,3,1) AND (1,1,1) BANDS OF D20 ............................................... 15 min.(9:02)
P. S. ORMSBY, K. NARAHARI RAO, Department of Physics, The Ohio State
University, Columbus, Ohio, 43210; M. WINNEWISSER, and B. P. WINNEWISSER,
Physikalisch-Chemisches Institut, Justus-Liebig-Universitat, D-6300
Giessen, Germany.
TA3.
IR SPECTROSCOPY WITH A DOUBLE MODULATION SIDEBAND TECHNIQUE .................... 15 min.(9:18)

W. A. KREINER, L. JURISSEN, W. HHE, Abteilung Physikalische Chemie,
Universitat Ulm, D-7900 Ulm, Germany; and H. OETE, Laboratoire de
Spectronomie Moleculaire at Instrumentation Laser, F-21 000 Dijon,
France.
TA4.
HIGH RESOLUTION FOURIER TRANSFORM SPECTROSCOPY IN A SUPERSONIC EXPANSION ....... 15 mn. (9:34)
RICHARD DISSLY, R. E. BU GARNER, G. A. BLAKE, Division of Geological and
Planetary Sciences, 7 M5 Zech, Pasadena, California, 91125;
and H. M. PICKETT, Jet Propulsion Laboratory, 4800 Oak Grove Drive,
Pasadena, California, 91109.
TA5.
THE HIGH RESOLUTION EMISSION SPECTRUM OF GASEOUS LiF ........................... 10 min.(9:SO)

H. G. HEDDERICH, P. F. BERNATH, Department of Chemistry, Centre for
Molecular Beam and Laser Chemistry, University of Waterloo, Waterloo,
Ontario N2L 3G1, Canada; C. I. FRUM, and R. ENGLEMAN, JR., Department
of Chemistry, University of Arizona, Tucson, Arizona, 85721.
TA6.
HIGH RESOLUTION INFRARED SPECTROSCOPIC DIAGNOSTICS OF AC GLOW DISCHARGES ....... 15 min.(10:01)

S. S. LEE, C. M. GABRYS, M. WSSLEIN, and T. OKA, Department of
Chemistry and Department of Astronomy and Astrophysics, University
of Chicago, Chicago, Illinois, 60637.
Intermission
TA7.
OBSERVATION OF THE 3v2 + 0 OVERTONE BAND OF H3
. . . .. . . .. . .. . . .. . . .. . . .. . ..
15 min.(10:30)
S. S. LEE, T. OKA, Department of Chemistry and Department of Astronomy

and Astrophysics, University of Chicago, Chicago, Illinois, 60637;
B. F. VENTRUDO, D. T. CASSIDY, Department of Engineering Physics,
McMaster University, Hamilton, Ontario L8s 4MI, Canada; S. MILLER,
and J. TENNYSON, Department of Physics and Astronomy, University
College London, London, United Kingdom WCIE 6BT.
TA8.
OBSERVATION OF FORBIDDEN TRANSITIONS OF H3................................... 15 min.(1O:46)

L.-W. XU, M. RUSSLEIN, C. GABRYS, and T. OKk, Department of Chemistry
and Department of Astronomy and Astrophysic3, University of Chicago,
Chicago, Illinois, 60637.
9
TA9.
INFRARED SPECTROSCO)PY AND EQUILIBRIUM STRUCTURE OF H
............ 15 mm. (11:02)
Department of Astronomy
Department of Chem~tstry an,.'
T. R. HUET, T. OKCA,
and Astrophysics, University of Chicago, Chicago, Illinois, 60637;
C. J. PURSELL, Department of Chemistry, Indiana University, Bloomington,
Indiana, 47405; W. C. HO, Department of Physics, University of
British Columbia, Vancouver, British Columbia V6T 2A6, Canada; and
B. M. DINELLI, Istituto di Spettroscopia Molecolare, Via de'Castagnoli 1;
40126 Bologna, Italy.
TA10.
INFRARED STUDIES OF THE v 4 BAND OF CH2 D1 ...................................15 min.(11:18)

M. RUSSLEIN, M.-F. JAGOD, C. GABRYS, end T. OKA, Department of Chemistry
and Department of Astronomy and Astrophysics, University of Chicago,
Chicago, Illinois, 60637-1403.
TAIL.
INFRARED SPECTROSCOPIC STUDY OF THE QUASILINEARITY OF NH2 + ION............... 15 min. (11:34)

Y. KABBADJ, T. R. HUET, T. OKA, Department of Chemistry and Department of
Astronomy and Astrophysics, University of Chicago, Chicago, Illinois,
60637; S. E. CHOI, The James Frank Institute, University of Chicago,
Chicago, Illinois, 60637.
TA12.
NEW OBSERVATIONS OF ELECTRONIC TRANSITIONS OF H3 AND D IN THE INFRARED AND

VISIBLE REGIONS ............ Late Paper added to Abstraits Book............... 15 min.(11:50)
W. A. t4AJ-WS1rI, D. SADOVSKII, A.R.W. McKELLAR, Hersarg Institute
of Astrophysics, National Research Council of Canada, Ottawa,
Ontario K1A 016, Canada; and M. VERYLOIT. Laboratoire do Ph~tophysique
Noloculair. du CNRS, Universite do Parim-Sud, 91405 Orsay, France.
10
TUESDAY, JUNE 18, 1991 -
8:30 A.M.

Chair:
TBI.
JOYCE GUEST, University of Cincinnati, Cincinnati, Ohio.

SUB-DOPPLER INTRACAVITY LASER SPECTROSCOPY OF CoO AND VO .......................
15 min.(8:30)
G. HUANG, A. J. MERER, Department of Chemistry, University of British

Columbia, Vancouver, British Columbia V6T 1Y6, Canada; D. J. CLOUTHIER,
Department of Chemistry, University of Kentucky, Lexington, Kentucky,
40506-0055.
TB2.
A NEW 3 ELECTRONIC STATE OF PtO ...............................................
10 mn.(8:47)
C. I. FRUM, R. ENGLEMAN, JR., and P. F. BERNATH, Department of Chemistry,

University of Arizona, Tucson, Arizona, 85721.
TB3.
HIGH RESOLUTION FOURIER TRANSFORM INFRARED SPECTROSCOPY OF THE A2fH - X

TRANSITION OF CP......................................................10 min.(8:59)
R. S. RAM, S. TAN, Department of Chemistry, University of Arizona,
.ucson, Arizona, 85721; and P. F. BERNATH, Department of Chemistry,
University of Waterloo, Waterloo, Ontario N2L 3GI, Canada.
TB4.
LASER SPECTROSCOPY OF STRONTIUM MONOXIDE NEAR 16800 C'I: ABSORPTION FROM

THE LOW LYING 1H AND IR STATES ................................................. 10 min.(9:11)
R.F,W, HERRMANN and W. E. ERNST, Department of Physics, Pennsylvania
State University, University Park, Pennsylvania, 16802.
TBS.
ANALYSIS OF THE 6100, 6900, AND 10200 CM-1 RYDBERG-RYDBERG TRANSITIONS OF

ArD ............................................................................ 15 min.(9:23)
I. DABROWSKI, G. HERZBERG, J.W.C. JOHNS, D. SADOVSKII, and H. VERVLOET,
Herzberg Institute of Astrophysics, National Research Council, Ottawa,
Ontario KIA OR6, Canada.
TB6.
HIGH RESOLUTION INFRAREj FOURIER TRANSFORM EMISSION SPECTRUM OF THE N2+

MEINEL SYSTEM A u-X Ea ....................................................... 15 min.(9:40)
D. W. FERGUSON, K. NARAHARI RAO, Department of Physics, The Ohio State
University, Columbus, Ohio, 43210; G. GUELACHVILI, and P. A. MARTIN,
Laboratoire d'Infrarouge, Universit de Paris-Sud, 01405 Orsay Cdex,
France.
Intermission
TB7.
EUV ABSORPTION SPECTROSCOPY OF SUPERSONIC-JET-COOLED MOLECULES:

THE WAVELENGTH REGION 95-100 nm ................................................
N2 BANDS IN
10 min.(1O:10)
K. YOSHINO, PETER L. SMITH, W. H. PARKINSON, Harvard-Smithsonian

Ue-nterfor Astrophysics, Cambridge, Massachusetts, 02138; K. P. HUBER,
Herzberg Inslitute of Astrophysics, NRC, Ottawa, Ontario KIA OR6,
Canada; G. STARK, Department of Physics, Wellesley College, Wellesley,
Massachusetts, 02181; and K. ITO, Photon Factory, KEK, Tsukuba,
Ibaraki 305, Japan.
TB8.
FOURIER TRANSFORM SPECTROSCOPY IN THE VUV REGION, THE ABSORPTION

BANDS OF NO .................................................................... 10 min.(O :22)
K. YOSHINO, J. R. ESMOND, W. H. PARKINSON, Harvard-Smithsonian Center
for Astrophysics, Cambridge, Massachusetts, 02138; and A. P. THORNE,
Imperial College of Science and Technology, London SW7 2BZ, England.
TB9.
THE d-s STABILIZATION ENERGY OF THE RARE EARTH OXIDES AND FLUORIDES [Ba-Lu] ....
15 min.(1O:34)
L. A. KALEDIN, High Temperature Institute of the USSR Academy of
Sciences, Moscow, 127412, USSR and visiting scientist at MIT; E. J. HILL,
and R. W. FIELD, Department of Chemistry, Massachusetts Institute of
Technology, Cambridge, Massachusetts, 02139.
ER
TBIO. THE LOW-LYING STATES OF THE URANIUM MONOXIDE (UO) MOLECULE ..................... 15 min.(1O:59)
L. A. KALEDIN, High Temperature Institute of the USSR Academy of
Sciences, Moscow, 127412, USSR and visiting scientist at MIT,
Cambridge, Massachusetts, 02139.
TBIl. FOURIER TRANSFORM SPECTROSCOPY OF THE 13a -b3 u TRANSITION IN 6L
15 min.(11:16)
C. LINTON, Department of Physics, University of New Brunswick,

Fredericton, New Brunswick E3B 5A3, Canada; R. BACIS, P. CROZEi,
F. MARTIN, A. J. ROSS, Laboratoire de Spectrometrie Ionique at
Moleculaire, Universiti Claude Bernard, Lyon I, 69622, Villeurbanne
Cedex, France; and J. VERGES, Laboratoire Aime Cotton, Centre
National de la Recherche Scientifique II, Universite de Paris-Sud
(Paris XI), 91405, Orsay Cedex, France.
TB12.
THE FIRST NEGATIVE (B-;) SYSTEM OF 13C'8O : PRECISE MOLECULAR CONSTANTS OF

ITS XIE , A2Hi AND.B2 STATES ................................................. 15 min.(1i :33)
C.V.V. PRASAD, Department of Chemistry, University of Waterloo,
Waterloo, Ontario N2L 3GI, Canada; and S. PADDI REDDY. Department
of Physics, Memorial University of Newfoundland, St. John's,
Newfoundland AIB 3X7, Canada.
T713. THE ELECTRIC DIPOLE MOMENT OF DYSPROSIUM MONOXIDE(DyO)

.......................... Late Paper Added to Abstracts Book ................... 15 min(01:50)
C. LINTON, Department of Physics, University of Mew Brunswick,
Fredericton, New Brunswick E3B 5A3, Canada; and B, SIMARD,
Lamer Chemistry Group, Stsecia Institute for Molecular Sciences,
National Research Council, Ottawa, Ontario KIA OR6, Canada.
12
TUESDAY, JUNE 18, 1991 -- 8:30 A.M.

Chair:
TC1.
JIM COE, The Ohio State University, Columbus, Ohio.

VIBRATIONAL SPECTROSCOPY OF TRANS-3,4-DIFLUOROCYCLOBUTENE ......................
10 min.(8:30)
NORMAN C. CRAIG, SUSAN E. HAWLEY, and ANN PEARSON, Department of

Chemistry, Oberlin College, Oberlin, Ohio, 44074.
TC2.
FAR-INFRARED SPECTRA AND TWO-DIMENSIONAL POTENTIAL ENERGY SURFACE FOR THE

RING-TWISTING AND RING-BENDING VIBRATIONS OF CYCLOHEXENE AND ITS
DEUTERATED DERIVATIVES ......................................................... 15 min.(8;41)
S. J. LEIBOWITZ, J. LAANE, Department of Chemistry, Texas A&M
University, College Station, Texas 77843; and V. E. RIVERA-GAINES,
Bristol-Meyers, USBNG, Evansville, Indiana, 47721.
TC3.
FAR-INFRARED SPECTRA AND TWO-DIMENSIONAL RING-BENDING POTENTIAL ENERGY

SURFACE OF 1,3-OXATHIOLANE ..................................................... 10 min.(8:57)
S. J. LEIBOWITZ, J. LAANE, Department of Chemistry, Texas A&M
University, College Station, Texas, 77843; and J. R. VILLARREAL,
Pan American Univwrsity, Edinburg, Texas, 78539.
TC4.
REINVESTIGATION OF THE FAR-INFRARED SPECTRA OF THE OUT-OF-PLANE VIB RATIONS

OF 1,3-DIOXOLANE .............. ................................................ 10 mln.(9:08)
E. CORTEZ and J. LAANE, Department of Chemistry, Texas AIM
University, College Station, Texas, 77843.
TC5.
ANALYSIS OF THE TRANSITION FROM NORMAL MODES TO LOCAL MODES .................... 15min.(91l9 )
S. ABBATE, G. LONGHI, Dipartimento di Chimica Fisica, Universita di
Palarmo, via Archirafi 26, 90123 Palermo, Italy
C. ZAGANO, G. BOTTO,
D. GHISLETTI, Dipartimento di Fisica, Universita do Milano, via
Calorie 16, 20133 Milano, Italy; AND L. LESPADE, Laboratoire do
Spectroscopie Moleculaire et Cristalline, Universite de Bordeaux I,
351 Crs. de ls Liberation, 33405 Talence, France.
TC6.
CONFORMATIONAL STABILITY, BARRIERS TO INTERNAL ROTATION, VIBRATIONAL

ASSIGNMENT, AND AB INITIO CALCULATIONS OF TRANS-I,3-DICHLOROPROPENE ............
15 min.(9:35)
T. G. COSTNER, T. S. LITTLE, J. R. DURIG, Department of Chemistry,

University of South Carolina, Columbia, South Carolina, 29208; and
D. T. DURIG. Departments of Chemistry and Physics, University of the
South, Sewanee, Tennessee, 37375.
Intermission
TC7.
PERTURBATIVE TREATMENTS OF HIGHLY EXCITED ROTATION-VIBRATION STATES

USING CURVILINEAR COORDINATES ..................................................
15 min.(lO:05)
DARIN C. BURLEIGH, ANNE B. MCCOY, and EDWIN L. SIBERT, III, Department

of Chemistry and Theoretical Chemistry Institute, University of
Wisconsin- Madison, Madison, Wisconsin, 53706.
TC8.
INVESTIGATING THE SEPARABILITY OF VIBRATIONAL MOTIONS ..........................
15 min.(1O:21)
RUDOLPH C. MAYRHOFER and EDWIN L. SIBERT, III, Department of Chemistry

and Theoretical Chemistry Institute, University of Wisconsin-Madison,
Madison, Wisconsin, 53706.
TC9.
CALCULATION OF IR INTENSITIES OF HIGHLY EXCITED VIBRATIONAL STATES IN

HCN USING VAN VLECK PERTURBATION THEORY ........................................ 15 min.(10:37)
ANNE B. ACCOY and EDWIN L. SIBERT, III, Department of Chemistry and
Theoretical Chemistry Institute, University of Wisconsin-Madison,
Madison, Wisconsin, 53706.
13
TC1O.
REDUCED HASS OF RING PUCKERING AS A FUNCTION OF PUCKERING COORDINATES FOR

RING MOLECULES............................................................
10 in.(IO:.53 )
WENYUN ZHAO and J. R. DURIG, Department of Chemistry, University of

South Carolina, Columbia, South Carolina, 29208.
TC11.
SF6 GAS INJTEGRATED INTENSITIES AS A FUNCTION OF DENSITY ....................
15 min.(ll:O 4 )
CORINNE T. DELAYE and MICHAEL E. THOMAS, Applied Physics Laboratory,

The Johns Hopkins University, Laurel, Maryland, 20723.
TC12.
CONTINUUM ABSORPTION MEASUREMENTS AND LINE SHAPE MODEL COMPARISONS........... 15 min,(11:20)

MICHAEL E. THOMAS and CORINNE T. DELAYE, Applied Physics Laboratory,
The Johns Hopkins University, Laurel, Maryland, 20723.
TC13.
PIEZOELECTRIC DETECTION OF OVERTONE SPECTRA OF LIQUIDS WITH C.W. LASER

EXCITATION...............................................
........
15 min.(11:36)
CARLOS MANZANARES caid VICTOR BLUNT, Department of Chemistry,

Baylor University, Waco, Texas, 46498.
TC14.
CACELE
INFRARED AND RAWIASPECTRA AND VIBRATIONAL ANALYSIS Of CYCLOPENTADIENYL
THALLIUM ......
...... otPaper Added toAbstracts Book .................
l10min.(11:52)
V. A. MEIER, Now Jersey Medical College, Newark, Now Jersey; and
D. P. MCDERMOTT, Division of Science and Math, Loe College, Jackson,
Kentucky, 41339.
14
TUESDAY, JUNE 18, 1991 - 1:30 P.M.
Chair:
TEl.
R. E. BUMGARNER, California Institute of Technology, Pasadena,

California.
THE ROTATIONALLY RESOLVED, NEAR INFRARED SPECTRUM OF THE ARGON-METHYLACE'YLENE
VAN DER WAALS COMPLEX .......................................................... 15 min.(1:30)
THOMAS A. BLAKE, SHAO-HUI TSENG, MARIUS LEWERENZ, PAUL SWIFT, and
ROBERT 0. WATTS, Department of Chemistry G-IO, University of
Washington, Seattle, Washington, 98195.
TE2.
CORIOLIS COUPLING IN THE LOWEST H STATE OF Ar-HBr AND Ar-HCI ................... 15 min.(1:47)
S. W. REEVE, M. A. DVORAK, K. R. LEOPOLD, Department of Chemistry,
University of Minnesota, Minneapolis, Minnesota, 55455; and
D. W. FIRTH, Tennessee Eastman Corporation, Kingsport, Tennessee,
37662.
TE3.
POTENTIAL ANISOTROPY AND THE INFRARED SPECTRA OF H2-CO AND H2-N2 VAN DER WAALS
COMPLEXES ...................................................................... 15 min.(2:04)
CLAUDIO CHUA2I and ROBERT J. LE ROY, Guelph-Waterloo Centre for
Graduate Work in Chemistry, University of Waterloo, Waterloo, Ontario
N2L 3Gi, Canada.
TEA.
AN "ITERATIVL SECULAR EQUATION" METHOD FOR CALCULATING ROVIBRATIONAL STATES

OF WEAKLY-BOUND COMPLEXES ...................................................... 15 min.(2:21)
TOM SLEE and ROBERT J. LE ROY, Guelph-Waterloo Centre for Graduate Work
in Nhemistry, University of Waterloo, Waterloo. Ontario N2L 3G1, Canada.
TE5.
DEVELOPMENT OF A FULL 3-DIMENSIONAL POTENTIAL ENERGY SURFACE FOR He-HF FROM

HIGH-RESOLUTION SPECTROSCOPY ................................................... 15 min.(2:38)
TOM SLEE and ROBERT J. LE ROY, Guelph-Waterloo Centre for Graduate Work
in Chemistry, University of Waterloo, Waterloo, Ontario N2L 3G1, Canada.
TE6.
SPECTROSCOPIC DIAGNOSTICS FOR TEMPERATURE, CLUSTER SIZE AND DEGREE OF

SOLVATION IN INHOMOGENEOUS VAN DER WAALS CLUSTERS .............................. 15 min.(2:55)
MARY ANN KIETIC and ROBERT J. LE ROY, Guelph-Waterloo Centre for
Graduate Work in Chemistry, University of Waterloo, Waterloo, Ontario
A2L 3G1, Canada.
Intermission
TE7.
TUNNELING SPLITINGS IN A-BX 4 TYPE VAN DER WAALS MOLECULES.................... 15 min.(3:27)

NOBUKIMI OHASHI, Department of Physics. Faculty of Science, Kanazawa
University, Kanazawa 920, Japan; and JON T. HOUGEN, Molecular Physics
Division, National Institute of Standards and Technology, Gaithersburg,
Maryland, 20899.
TE8.
MICROWAVE SPECTRUM AND STRUCTURE OF THE KETENE-ETHYLENE COMPLEX: AN EXAMPLE

OF THE 27 + 27rCYCLOADDITION REACTION .......................................... 15 min.(3:44)
F. J. LOVAS, R. D. SUENRAM, Molecular Physics Division, National
Institute of Standards and Technology, Gaithersburg, Maryland, 20899;
C. W. GILLIES, Department of Chemistry, Rensselaer Polytechnic
Institute, Troy, New York, 12180; and J. Z. GILLIES, Department of
Chemistry, Siena College, Loudonville, New York, 12221.
TE9.
MICROWAVE SPECTRUM AND STRUCTURE OF THE OC-SO 2 COMPLEX ......................... 10 min.(4:01)

F. J. LOVAS and R. D. SUENRAM, Molecular Physics Division, National
15
TEAO.
ROTATIONAL SPECTRUM OF THE METHANE-WATER VAN DER WAALS COMPLEX ...............
15 min.(4:13)
R. D. SUENRAM, G. T. FRASER, and F. J. LOVAS, Molecular Physics

Maryland. 20899.
TEll.
DEUTERATED-ACETYLENE DIMERS: THE TUNNELING MOTIONS OF (DCCD) 2 , (DCCH) 2 ,

DCCD-DCCH, DCCH-DCCD, HCCH-DCCD, AND HCCH-DCCH FROM THEIR
MICROWAVE SPECTRA .........................................................15 min.(4:30)
K. MATSUMURA, Seinan Gakuin University, Nishijin, Sawaraku, Fukuoka 814,
Japan; F. J. LOVAS, R. D. SUENRAM, Molecular Physics Division, National
TE12.
DISSOCIATION OF B STATE 12 INDUCED IN VAN DER WAALS COMPLEXES.. .Arrived Late... .15 min.(4:47)
M. L. BURKE and W. KLEMPERER, Department of Chemistry, Harvard
University, Cambridge, Massachusetts, 02138.
TE13.
STRUCTURE AND INTERNAL NOTION OF COMPLEXES OF NCCN WITH NCCN,

NH 3 AND H20....................... Arrived Late........................... 15 min.(5:04)
I. SUNI, S. LEE, and W. KLEMPERER, Department of Chemistry,
Harvard University, Cambridge, Massachusetts, 02138.
16
TUJESDAY, JUNE 138, 1991
1:30 P.M.

Chair:
TF1.
ARLAN MANTZ, Franklin and Marshall College, Lancaster, Pennsylvania.

PURE ROTATIONAL TRANSITIONS IN SOLID PARA HYDROGEN......................... 15 min.(1;30)
T. BYERS and T. OKA, Department of Chemistry and Department of
Astronomy and Astrophysics, University of Chicago, Chicago, Illinois,
60637-1403.
TF2.
CRYSTAL FIELD SPLITTING OF THE bJu6 PURE ROTATIONAL Wo00 TRANSITION

OF SOLID HYDROGEN: THEORY AND OBSERVATION................................ 15 min.(1:47)
MAN-CHOR CHAN and TAKESHI OKA, Department of Chemistry and Department
of Astronomy and Astrophysics, University of Chicago, Chicago, Illinois,
60637-1403.
TF3.
ANALYSIS OF THE NEAREST NEIGHBORING (nn)o-Hj PAIR TRANSITIONS IN THE

FUNDAMENTAL Q-BRANCH OF SOLID HYDROGEN: GROUP THEORY AND
INTENSITY CALCULATIONS..................................................
15 mn.(2:04)
MAN-CHOR CHAN and TAKESHI OKA, Department of Chemistry and Department

of Astronomy and Astrophysics, University of Chicago, Chicago, Illinois,
60637-1403.
TF4.
DYE LASER SPECTROSCOPY OF MOLECULAR HYDROGEN .............................. 15 min.(2:21)

DAVID FRGUSON, K. NARAHARI RAO, Department of Physics, The Ohio State
Unvrsity, Clumbus, Ohio, 43210; LEE LARSEN, and M. E. MICKELSON,
Department of Physics and Astronomy, Denison University, Granville,
Ohio, 43023.
TF5.
INDUCED INFRARED ABSORPTION SPECTRA OF THE DOUBLE TANSITIONS H2(v-o+1)
+ D2 (v-()......)................................................
.........
C.T.W. HISIEH and S. PADDI REDDY, Department of Physics, Memorial

University of Newfoundland, St. John's, Newfoundland AIB 3X7, Canada.
15 min.(2:38)
17
-3:05
P.M.

Chair:
ARLAN MANTZ, Franklin and Marshall College, Lancaster, Pennsylvania.

TF
NLSSO
7710'
1 610'ALS0
81
AN 1
OFCTHH
6 AD
6.BANDS......D..........................10min.(3:05)
2 DF6,
W. LEWIS-BEVAN, W. D. STORK, Department of Chemistry and Biochemistry,
Southern Illinois University, Carbondale, Illinois, 62901-4409;
D. F. EGGERS, Department of Chemistry BG-1O, University of Washington,
Seattle, Washington, 98195; and M.C.L. GERRY, Department of Chemistry,
University of British Columbia, Vancouver, British Columbia V6T 1Y6,
Canada.
TF'2. INFRARED DIODE LASER SPECTROSCOPY OF FORMYL CHLORIDE:
THE v6BAND... ..
*..10
min.(3;17)
DON E. KRISTIANSEN and W. LEUIS-BEVAN, Department of Chemistry end

Biochemistry, Southern Illinois University, Carbondale, Illinois,
62901-4409.
TF'3. ANALYSIS OF THE CORIOLIS COUPLED 41 AND 61 BANDS OF DBF2 .
.
.
...
Oin329
02......*......10mn(:9
0
W. D. STORK and W. LEWIS-BEVAN, Department of Chemistry and Biochemistry,
Southern Illinois University, Carbondale. Illinois, 62901-4409.
TF'4.
AB INITIO CALCULATION OF VIBRATIONAL ABSORPTION AND CIRCULAR DICHROISM

SPECTRA USING MP2 FORCE FIELDS: ASSIGNMENT OF THE VIBRATIONAL SPECTRA
OF 2-OXETANONE, 4-METHYL AND 3-KMTL-2-OXZTANONE...................... 15 ain.(3:41)
C. CHABALCWSKI, U. S. Army Ballistic Research Laboratory. Aberdeen
Proving Ground, Maryland, 21005-5066; K. J. JALKANEN, F. J. DEVLIN,
and P. J. STEPHENS, Department of Chemistry, University of Southern
California, Los Angeles, California, 90089-0482.
TF' 5. AB INITIO CALCULATION OF VIBRATIONAL ADSORPTION AND CIRCULAR DICHROISM

SPECTRA USING MP2 FORCE FIELDS: CONIFORMATIONAL ANALYSIS OF METHYL
GLYCOLATE AND METHYL LACTATE.
..........................
............
13 .in.(3:58)
R. BURSI, F. J. DEVLIN,
STPE
Department of Chemistry,
University of Southern Caifornia, Los Angeles, California, 90089-0482;
and C. CHABALOWSKI. U. S. Army Ballistic Research Laboratory, Aberdeen
Proving Ground, Maryland, 21005-5066.
TF'6.
FORMALISM FOR THE CALCULATION OF ATOMIC POLAR AND AXIAL TENSORS USING
LOCALIZED MOLECULAR ORBITALS ............................................ 15min.(4:15)
T.D. OM9N, Department of Chemistry, Southern Illinois University,
Edwardsville, Illinois, 62026: A. E. HANSEN, Department of Physical
Chemistry, H. C. Orated Institute, DK-2100 Copenhagen 0, Denmark;
and P. J. STEPHENS, Department of Chemistry, University of Southern
California, Los Angeles, California, 90089-0482.
TF'7.
MODELLING THE POTENTIAL ENERGY HYPERSURFACE OF THE HYDROGEN BOND

HON-HF.................. ........... Arrived Late ....................... 15 min.(4:32)
A. QUINON4ES, G. BANDARAGE, R. R. LUCCHESE, and J.W. BEVAN,
Department of Chemistry, Texas AIM University, College Stat~on,
Texas, 77843.
TF'8.
INVESTIGATION OF RELATIVISTIC EFFECTS IN HYDROGEN BOND INTERACTIONS:

OC--HI .............................
Arrived Late .......................
A. SUCKLEY, A. C. LFGON, Christopher Ingold Laboratories, Chemistry
Department, University College, London, London WC1 HOAJ, United
Kingdom; Z. WANG, G. BANDARAGE, R. R. LUCCHESE, and J. W. BEVAN,
Department of Chemistry, Texas AIM University, College Station,
Texas, 77843.
15 min.(4:49)
-1;30
P.M.

Chair:
TG1.
JANE RICE, Naval Research Laboratory, Washington, D.C.

RADIATIVE TRANSITION PROBABILITIES FOR ALL VIBRATIONAL LEVELS IN THE XZ
STATE OF HF ........................................................... 15 min.(1:30)
WARREN T. ZWLZE, Department of Chemistry, Wartburg College, Waverly,
Iowa, 50677; WILLIAM C. STWALLEY, Center for Laser Science and
Engineering, and Departments of Chemistry and Physics, University

of Iowa, Iowa City, Iowa, 52242; STEPHEN R. LANGHOFF, Anse Research
Center, NASA, Moffett

and MICHAEL T. BERRY,
Area Research Center,
Texas, 77381 and lice
TG2.
Field, California, 94035; G. L. VALDERAMA,

Laser Applications Research Center, Houston
4802 Research Forest Drive, The Woodlands,
University, Houston, Texas, 77251,
THE MANY-LINE SPECTRA OF OH AND OD NEAR 1850
15 min.(1;47)
..........................
A
J. A. COXON, Department of Chemistry, Dalhousie University, Halifax,

.Aoia Scotia B3H 4J3. Canada; F. HOLLAND, Forachungazentrum Jilich GmbH,
Inatitut fUr Atmospharivche Chemie, D-5170 JAlich, Germany; and
K. P. HUBER, Herzberg Institute of Astrophysics, National Research
Council, Ottawa, Ontario KIA 0R6, Canada.
TG3.
i-DEPENDENT LIFETIMES OF NO( 21H)

V07 *....... .......................... .. ..15 min.(2:04)
G. E. GADDI CSIRO Division of Applied Physics, Linfield NSW 2070,
Australia; DL U TS and T. G. SLANGER, Molecular Physics
Laboratory, SRI Iternational, Menlo Park, California, 94025.
TG4.
HYPERFINE STRUCTURE MEASUREMENTS IN THE A3 1(l) -- X1'+ ELECTRONIC

TRANSITION OF I'C1NEAR THE DISSOCIATION LIMIT ......................... 15 in.(2t21)
1. 1 IL7 W. K. C. JANDA, D. W. PRATT, Department of Chemistry,
Uivesity ofPttburgh, Pittsburgh, Pennsylvania, 15260; J. R. JOHNSON,
Thompson Electronics, Dallas, Taxasi and C. N. WESTERN, Department of
Chemistry, University of Bristol, United Kingdom.
TG5.
OBSERVATION AND ANALYSIS OF ION-PAIR TRANSITIONS OF 12 IN A FREE-,JET

EXPANSION.............................................. ............... 15 min.(2:38)
J. TELLINGHUISEN, Department of Chemistry, Vanderbilt University,
Nashville, Tennessee, 37235; X.ZEG S. FEI. and M. C. HEAVEN,
Department of Chemistry, Emory Un-iversity, Atlanta, Georgia, 30322.
TG6.
LASER INDUCED FLUORESCENCE SPECTRUM OF BIF (A-I)...........................15 min.(2:55)

MATTHEW BOHN, CHRIS BERSTI and ERNEST A. D0110, PL/ARDJ, Phillips
Laboratory, Kirtland A? Base, New Mexico, 8711-6008.
Intermission
TG7.
HIGH RESOLUTION FOURIER TRANSFORM SPECTROSCOPY OF SUPERSONICALLY COOLED

CN RADICAL ............................................................ 15 min.(3:25)
BRENT D. REHFUSS, M. H. SUH, TERRY A. MILLER, Laser Spectroscopy
Facility, Department of Chemistry, The Ohio State University,
Columbus, Ohio, 43210; and V. E. BONDYBEY, Institut fGr Physikalische

Chemie der Techniachen UniversitAt, Munchen, 8046 Garching, Germany.
TG8.
MICROWAVE SPECTROSCOPY OF THE V-3-10 LEVELS OF CN(X 2E+) ..................... 15 min.(3:42)

H. ITO, K. KUCHITSU, Department of Chemistry, Nagaoka University of
Technology, Nagaoka 940-21, Japan; S. YAMAMOTO, S. SAITO, Department
of Astrophysics, Faculty of Science, Nagoya University, Chikusa-ku,

Nagoya 464, Japan.
TG9.
PHOTOFRAGMENT SPECTROSCOPY OF CS 2 AT 206-200 im........................... 15 min.(3:59)

CAROLINE STARRS and JOHN HEPBURN, Centre for Molecular Beams and
Laser Chemistry, University of Waterloo, Waterloo, Ontario N2L, 3C1,
Canada.
19
T0O.
HIGH RESOLUTION SPECTROSCOPY OF Na3 BY CW RESONANT TWO-PHOTON IONIZATION ....... 10 min.(4:16)

STEFAN RAKOWSKY and WOLFGANG E. ERNST, Department of Physics, The
Pennsylvania State University, University Park, Pennsylvania, 16802.

TGlI. ROTATIONAL, FINE, AND HYPERFINE STRUCTURE OF Ar-OH VAN DER WAALS CONLEX ....... 15 min.(4:28)
BOR-CHEN CHANG, DAVID W. CULLIN, JAMES M. WILLIAMSON, LIAN YU,
BRENT D. REHFUSS, and TERRY A.MILLER, Laser Spectroscopy Facility,
Department of Chemistry, The Ohio State University, Columbus, Ohio,
43210.
TG12.
FLUORESCENCE EXCITATION AND RESOLVED EMISSION SPECTRA OF SUPERSICALLY

......
COOLED A120..............................................................
10 min.(4:45)
MING-FANG CAI, CHRISE

C. CARTER, TERRY A. MILLER, Laser
Spectroscopy Faciity, Department of Chemistry, Tho Ohio State
University, Columbus, Ohio, 43210; and VLADAMIR E. 20'DYBEY,
Inatitut f6r Physikaliche Chemie der Technischen Universitat,
Mnchen, 8046 Garching, Germany.
TG13.
LASER INDUCED FLUORESCENCE AND STIMULATED EMISSION PUMPING OF CD2 ......

WEI XI! and HAI-LUNG DAI, Department of Chemistry, University of
Pennsylvania, Philadelphia, Pennsylvania, 19104-6323.
........15 mi n . ( 4 : 5 7)
20
WEDNESDAY, JUNE 19, 1991
--
8:45 A.M.
Auditorium, Independence Hall

Chair:
JON T. HOUGEN, National Institute of Standards and

Technology, Gaithersburg, Maryland
Plenary Session
WAI.
SPECTROSCOPY:THE INTERSTELLAR CONNECTION ......................... 35 min.

ERIC ERBS, Department of Physics, Duke University, Durham,
North Carolina, 27706.
WA2. MODELING VIBRATION-ROTATION IN SPHERICAL TOP MOLECULES:

THEORY AND PRACTICE
............................................................ 35 min.
J. P. CHAMPION, Laboratoire de Spectronomis Moleculaire et
Instrumentation Laser, Universite de Bourgogne, Dijon, France.
Intermission
WA3. THEORETICAL ANALYSIS OF ROVIBRATIONAL STRUCTURE. QUANTUM
BIFURCATIONS AND CATASTROPHIES ...................................
35
min.
B. I. ZHILINSKII, Department of Chemistry, Moscow State

University, Moscow, USSR.
WA4. SPECTROSCOPY BY AB INITIO QUANTUM CHEMISTRY ...................... 35 min.
NICHOLAS HANDY, Department of Chemistry, University of
Cambridge, Cambridge CB2 lEW, England.
WA5.
TENTATIVE IDENTIFICATION OF (H2) 2 DIMER EMISSION IN THE

2-MICRON AURORAL SPECTRUM OF JUPITER
............... Late Paper Added to Abstracts Book ................ 15 min.
L. M. TRAFTON, McDonald Observatory and Department of Astronomy,
University of Texas at Austin, Austin, Texas, 78712; and
J.K.G. WATSON, Herzberg Institute of Astrophysics, National
Research Council of Canada, Ottawa, Ontario KlA OR6, Canada.
PLEASE NOTE
MOST OF THE CONTRIBUTED PAPERS RECEIVED BETWEEN MON. MARCH 1, 1991 AND
FRI. MARCH 8, 1991 HAVE BEEN DISTRIBUTED BETWEEN SESSIONS TF' AND RC.
THE PRELIMINARY PROGRAM WENT TO THE PRINTERS ON MARCH 8, ONE WEEK AFTER
THE DEADLINE, THE CONTRIBUTED PAPERS RECEIVED BETWEEN MARCH 8 AND MAY 1
HAVE BEEN SCHEDULED INTHIS BOOK OF ABSTRACTS AND IDENTIFIED AS SUCH,
21
1:30 P.M.
WENDESDAY, JUNE 19, 1991
SEMINAR ON C0so AND RELATED COMPOUNDS

Chair Before Intermission:, H., W. KROTO, University of Sussex, UK.
Chair After Intermissionf
WE1.
R. F. CURL, Rice University, Houston, Texas.
CARBON CAGE RESEARCH AT RICE UNIVERSITY... Invited paper .......... 30 min,(1:30)

R. F-I,
Department of Chemistry, Rice University,
Houston, Texas, 77251.

WE2.
FROM INTERSTELLAR DUST TO FULLERINES ...... Invited paper .......... 30 mn,(2:03)

WOLV"ANC KRTSCHMER, Max.Planck-Institut fur Kernphysik,
D-6900 Heidelberg, Germany,
WE3,
CGOM
AND C90 M COMPLEXES; THEORETICAL TREATMENT OF ELECTRONIC
STRUCTURE, IONIZATION POTENTIALS, AND EXCITATION ENERGIES
Invited paper .......... 30 uin.(
...........................................
:36 )
: 20)
Department of Chemistry, The Ohio State

RUSSELL M. U=.
University, Columbus, Ohio, 43210.
Intermission
WE4.,
THE DISCOVERY OF Coe, THE THIRD FORM OF CARBON, AND ITS

IMPLICATIONS FOR CHEMISTRY ON EARTH AND IN SPACE, Invited paper. .30 min.(
H. . KROTO, School of Chemistry and Molecular Sciences,
University of Sussex, Brighton, Al 9QJ, United Kingdom,
WE., INFRARED EMISSION SPECTROSCOPY OF AS PHASE C#... Invited paper... 30 min. (3:53)
B
, Department of Chemistry, The University of
Arizona, Tucson, Arizona, 85721.
WE6.
OBSERVATION OF THE DOUBLY CHARGED, GAS PHASE ANION OF
BUCKMINSTERFULLERENE, C$S .......................................10
min, (4:26)
P. A. LIMBACH, L. C., SCHWEIKIMARD, K. A., COWEN,

,QI
Department
M. T. McDERMOTT, A. C. MARSHALL, AND J. V.
of Chemistry, The Ohio State University, Columbus, Ohio, 43210.
WE7.,
FAR INFRARED BENDING MODE FOR C4 TRAPPED IN Ar ....................
15 smin. (4:38)
ZA.WIH, W. R. M., GRAHAM, Department of Physics,

foxas Christian University, Fort Worth, Texas, 76129,
L. N. SHEN, Chemical Engineering, Yale University,
Now Haven, Connecticut, 06520.
WEB,
IS C, BENT? ...................................................... 10 min. (4:55)
L. .W1N,
Department of Chemistry, John Carroll
University, Cleveland, Ohio, .44118..
WEg.
AD INITIO THEORETICAL PREDICTIONS OF THE EQUILIBRIUM GEOMETRIES OF

C6 0 , C7 0 , C6 0 H60 AND C6 0 6 0 ... Late paper added to abstracts book. 10 min. (507)
GUSTAVO E. SCUSERIA. Rice Quantum Institute, Rice University,
Houston, Texas, 77251-1892.
WEIO. THE EPR SPECTRUM OF C60 ANION AND CATION RADICALS

added to abstracts book .................... 10 min.(5:19)
.......... Late paper
S. G. KUKOLICH, Department of Chemistry, University of Arizona,
Tucson, Arizona, 85721; and D. R. HUFFM(AN, Department of Physics,
University of Arizona, Tucson, Arizona, 85721.
22
WEDNESDAY, JUNE 19, 1991 - 1:30 P.M.
Chair:
WFI.
L. S. ROTHMAN, Department of the Air Force Geophysics Laboratory(AFSC),

Hanscom Air Force Base, Massachusetts.
COLLISIONAL LINE MIXING INTHE RQ BRANCH OF THE v5 BAND OF CH3C1...........15 min.(1:30)

N. LACOME, Laboratoire de Spectrochimie Moliculaire, Universiti
Pierre et Marie Curie, 75252 Paris Cedex 05, France; L. R. BROWN,
Jet Propulsion Laboratory, 4800 Oak Grove Drive, Pasadena, California,
91109; C. CHACKERIAN JR., NASA Ames Research Center, Moffett Fie.d,
California, 94035-1000; and G. TARRAGO, Laboratoire d'Infrarouge,
CNRS, Associ6 mu Universit6 de Paris sud, 91405 Orsay Cedex, France.
WF2.
SELF-BROADENING AND LINE-MIXING IN HCN Q BRANCHES .............................. 15 min.(l:47)

A. S. PINE, Molecular Physics Division, National Institute of Standards
and Technology, Gaithersburg, Maryland, 20899; and.J. P. LOONEY,
Thermophysics Division, National Institute of Standards and Technology,
Gaithersburg, Maryland, 20899.
WF3.
MEASUREMENTS OF COLLISIONAL WIDTHS OF H20 FROM FOURIER TRANSFORM FLAME

SPECTRA BETWEEN 800 AND 1800 C ............................................. 10 min.(2:04)
V. DANA, J.-Y. MANDIN, C. CAMY-PEYRET, J.-M. FLAUD, Laboratoire de

P
qe Moleculaire at Applications, CNRS at UniversitS Pierre at
Parie Curie. 75252 Paris Cedex 05, France; and L,.S. ROTHMAN,
Department of the Air Force Geophysics Laborstory(AFSC), Optical
Physics Division, Hanscom Air Force Base, Massachusetts, 01731-5000.
WF4.
N2-BROADENING AND LINE SHIFTS IN THEv
BAND OF CO2 AND THEv
BAND OF H20 ..... 15 min.(2:16)
V. MALATHY DEVI, D. CHRIS BENNER, Department of Physics, College of

William and Mary, Williamsburg, Virginia, 23185; MARY ANN H. SMITH,
and CURTIS P. RINSLAND, Atmospheric Sciences Division, NASA Langley
Research Center, Mail Stop 401A, Hampton, Virginia, 23665-5225.
WF5.
LORENTZ BROADENING AND PRESSURE-INDUCED LINESHIFT COEFFICIENTS IN THEv2

BAND OF HD 1 O ........
............
......................... ......... 10 min.(2:33)
C. P. RINSLAND, M.A.H. SMITH, Atmospheric Sciences Division, NASA
Langley esearch Center, Mail Stop 401A, Hampton, Virginia, 23665-5225;
V. MALATHY DEVI, and D. C. BENNER, Department of Physics, College of
William and Mary, Williamsburg, Virginia, 23185.
WF6.
NEW CALCULATIONS FOR WATER BY THE TECHNIQUE OF DIRECT NUMERICAL

DIAGONALIZATION ................................................................ 15 min.(2:45)
RICHARD B. WATTSON and GARY E. GALICA, Visidyne, Inc., 10 Corporate P1.,
S. Bedford St., Burlington, Massachusetts, 01803.
Intermission
WF7.
MEASUREMENTS OF SELF-BROADENING OF OZONE ABSORPTION LINES ...........
........ 10 min.(3:15)
M.A.H. SMITH, C. P. RINSLAND, Atzospheric Sciences Division, NASA

Langley Research Center, Mail Step 401A, Hampton, Virginia, 23665-5225;
and V. MALATHY DEVI, Department af Physics, College of William and
Mary, Williamsburg, Virginia, 23165.
WF8.
TEMPERATURE DEPENDENCE OF N2-BROADENING COEFFICIENTS IN THE v3 BAND OF OZONE...15 min.(3:27)

M. N. SPENCEP and C. CHACKERIAN, JR., NASA Ames Research Center,
MS 245-4, Moffett Field, California, 94035-1000.
23
WF9.
THE TEMPERATURE DEPENDENCE OF THE INFRARED ABSORPTION OF N205 IN THE REGION

300-400
...................................................................
C M 1
154 in.(3:44)
B. P. WINNEW ISSER, M. WINNEWISSER, G. SEIBERT, Physikalisch-Chemisches

Institut, Justus-LiebiS-Universitat, D-6300 Giessen, Germany; F. C. Da LUCIA,
Department of Physics, The Ohio State University, Columbus, Ohio, 43210;
P. HELMINGER, Department of Physics, University of South Alabama, Mobile,
Alabama, 36688; and G. PAWELKE, Anorganische Chemie, FB9, Universitat,
5600 Wuppertal 1, Germany.
WF1O. OXYGEN-INDUCED BROADENING AND LINE SHIFTS IN THE v3 REGION OF 12 4............ 15 min.(4:1)
D. CHRIS BENNER, V. MALATHY DEVI, Department of Physics, College of
William and Mary, Williamsburg, Virginia, 23185; MARY ANN H. SMITH,
end CURTIS P. RINSLAND, Atmospheric Sciences Division, NASA Langley
Research Center, Mail Stop 401A, Hampton, Virginia, 23665-5225.
WF1I.
BROADENING AND SHIFTS OF CH 4 LINES IN THE v 4 BAND AT LOW TEMPERAJRES .......
15 min.(4:18)
M.A.H. SMITH, C. P. RINSLAND, Atmospheric Sciences Division, Mail

Stop 401A, NASA Langley Research Center, Hampton, Virginia, 23665-5225;
V. MALATHY DEVI, and D. C. BENNER, Department of Physics, College of
William and Mary, Williamsburg, Virginia, 23185.
WF12. DIODE LASER MEASUREMENTS OF CO2 LINE INTENSITIES AT HIGH TEMPERATURE IN THE
4.3 um REGION ..................................................................
10 min.(4:35)
L. ROSENMANN, S. LANGL IS, J. TAINE, Laboratoire E.M.2.C. du CNRS

(UPR 288) et do 1'ECP, Ecole Centrale Paris, Grande Voie des Vignes,
92295 Chatenay-Malabry Cedex, France; and C. DELAYE, Applied Physics
Laboratory, The Johns Hopkins University, Laurel, Maryland, 20723.
WF13.
PRESSURE BROADENING MEASURDENTS OF CH4 AT 770K BY H2 AND He.. .Arrived Late.... 10 min.(4:47)
DANIELE ROMANINI and KEVIN K. LEHMANN, Department of Chemistry,
Princeton University, Princeton, New Jersey, 08544.
WF14.
FIRST OBSERVATION OF LINES CORUSPONDING TO THE (0310,1110) TO 0001

VIBRATIONAL TRANSITION IN NITROUS OXIDE .......
.......................... Late Paper Added to Abstracts Book ................... 10 min.(4:59)
J. M. SIROTA, D. C. RmUTE,
and M. J. MUNMA, NASA Goddard Space Flight
Center, Laboratory for Extraterrestrial Physics, Code 693, Greenbelt,
Maryland, 20770.
24
WEDNESDAY, JUNE 19, 1991
1:30 P.M.

P. L. POLAVARAPU, Vanderbilt University, Nashville, Tennessee.
T. B. FREEDMAN, Syracuse University, Syracuse, New York.
WGl.
INSTRUMENTAL AIDVANCES IN THE MEASUREMENT OF RAMlAN OPTICAL ACTIVITY ............
15 min.(1:30)
D. CHE, G.-S. YU, T. B. FREEDMAN, and L. A. NAFIE, Deportment of

Chgemistry, Syracuse University, Syracuse, New York, 13244-4100.
WG2.
VIBRATIONAL CIRCULAR DICHROISM AND RAMAN OPTICAL ACTIVITY IN EPHEDRINE

MOLECULES ...................................................................
15 *in.(1:47)
N. RAGUNATHAN, T. B. FREEDMAN, D. CHE, and L. A. NAPLE, Department of

Chemistry, Syracuse University, Syracuse, New York, 13244-4100.
WG3.
METHINE STRE'YHING VCD IN HYDROXY ACIDS AND RELATED MOLECULES................ 15 min.(2:04)

D. M. GIGANTE, J. E. EVANS, T. B. FREEDMAN, and L. A. NAFIE,
Department oF Chemistry, Syracuse University, Syracuse, New York,
13244-4100.
WG4.
VIBRATIONAL CIRCULAR DICHROISM OF (S,S)-OXIRANE-2,3- 2 H2 AND (S,S)CYCLOPROPANE-1,2-1H 2 IN THE GAS PHASE AND SOLUTION .
............................
15 min.(2:21)
T. B. FREEDMAN . N. RAGUNATHAN, and L. A. NAFIE, Department of

Chemistry, Syracuse University, Syracuse, Now York, 13244-4100.
WG5.
VIBRATIONAL CIRCULAR DICUROISH STUDY OF' 12S, 35]-DIDEUTERIOBUTYRO-LACTONE.

C(K4PARISO OF EXPERIMENTAL AND CALCULATED SPECTRA........................
15 min.(2:38)
PETRt MALAN. LORETTA J. MICKLEY, KATHLEEN SWUIS, TINMH A. KEIDERLING,

Department of Chemistry, Universty of Minors at Chicago, Chicago,
Illinois, 60680, JACK UANG, SID KAPIATH. and JAMES S. CHICKOS,
Department of Chemistry, University of Missouri St. Louis, Missouri,
63121.
WG6.
VIBRATIONAL CIRCULAR DICHROISM STUDY OF' [3R,.R-DIDETRIOCYCLOUUAN-1.2-DIONE,

COM4PARISON OF EXPERIMENT AND CALCULATIONS.................................15
min.(2:55)
PETR MALO)N, KATHLEEN SLUIS, R

A. KIDZRLING, Department of
Chemistry, University of I lhinilat Chicago, Chicago. Illinois,
60680. J.-Y. UANC, and JAMES S. CHICKOS, Department of Chemistry,
University of Missouri-St. Louis, St. Louis, Missouri, 63121.
Intermission
WG7.
EXPERIMENTAL AND AB INITIO THEORETICAL VIBRATIONAL CIRCULAR DICHROISN OF

SUBSTITUTED OXIRANES......................................................
15 min.(3:25)
P. L. FOLAVARAPU, S. T. PICKARD, H. B. SMITH. and T. M. BLACK,

Department of Chemistry, Vanderbilt University. Nashville, Tennessee,
37235.
WG1S.
VIBRATIONAL CIRCULAR DICIIROISM OF NMHYL AND ETHYL LACTATES..................
10 min.( 3 : 42 )
P. L. POLAVARAFU, Department of Chemistry. Vanderbilt University,

Nashville, Tennessee, 37235; and P. K. BOSE. Department of Chemistry,
Government B.M. College, Barisal, Bangladesh.
WG9.
NEAR INFRARa3 CIRCULAR D1CHROISM SPECTRA OF (3R)-METYL CYCLOMEANONE AND

(3R)-METHiYL CYCLOPENTANONE................. ...............................
S. ABBATE, G. LONGHI, Dipartimento di Chimica Fisica, UniversitA di
Palermo, via Archirafi 26, 90123 Palermo, Italy; L. LESPADE,
D. CAVAGNAT, Laboratoire de Spectroscopie Moleculaire et Crisialline,
Universita de Bordeaux I, Crs. de la Liberation 351, 33405 Talence,
France; C. BERTUCCI. and P. SALVADORI, Dipartimento di Chimica,
Universita di Pisa, via Risorgimento 35, 56100 Pisa, Italy.
15 min.(3:54)
25
WGIO.
BAND SHAPE OF THE CH2 STRETCHING BANDS - SOLID POLYETHYLENE...Arrived Late ..... 15 min.(4:11)
M. GRANDBOIS, M. TRUDEL, and C. CHAPADOS, Dipartement de ChimieBiologie, Universite du Quebec a Trois-Riviires, C.P. 500, TroisRivieres, Quebec G9A 5H7, Canada.
WGII.
VIBRATIONAL CIRCULAR DICHROIS4 MEASUREN ENTS IN THE PAR INFRARED REGION:

STATUS REPORT ........................ Arrived Late .............................. 15 min.(4:28)
P. L. POLAVARAPU, Department of Chemistry, Vanderbilt University,
Nashville, Tennessee, 37235.
WG12.
THEORETICAL PREICTION OF THE MAGNETIC CIRCULAR DICHROISM SPECTRUM IN Cl2:

THE 1111+ X( 9) ELECTRONIC TRANSITION ...........Arrived Late ........... 15 min.(4:40)
GEORGE F. ADAMS and CARY F. CHABALOWSKI, U. S. Army Ballistic
Research Laboratory, SLCBR-IB-I, Aberdeen Proving Ground, Maryland,
21005-5066.
WG13.
PBOTOCHIMISTRY OF ACETONE ON IACL FILMS: AN IR ANALYSIS

.......................... Late Paper Added to Abstracta Book ................... 15 min.(4:57)
HUGE H. RICHARDSON, Department of Chemistry, Ohio University,
Athens, Ohio, 45701.
26
WEDNESDAY, JUNE 19, 1991 -- 1:30 P.M.
Room 1008 Evans Chemical Laboratory

Chair:
WHI.
RODNEY McCORMICK, Department of Physics, The Ohio State University,

Columbus, Ohio.
STARK EFFECT IN THE FAR-INFRARED VIBRATION-ROTATION-TUNNELLING SPECTRUM OF
PROPANE-WATER............. Late Paper Added to Abstracts Book ................... 15 min.(1:30)
DAVID W. STEYERT, MATTHEW J. ELROD, RICHARD J. SAYKALLY, Department of
Chemistry, University of California, Berkeley, California, 94720; and
R. D. SUENRAM, Molecular Physics Division, National Institute of Standards
and Technology, Gaithersburg, Maryland, 20899.
WH2.
TUNABLE PAR INFRARED LASER SPECTROSCOPY OF Ar2HCL

M. J. ELROD, D. W. STEYERT, and R. J. SAYKALLY, Department of Chemistry,
University of California, Berkeley, California, 94720.
WH3.
1
AiH EINSTEIN EMISSION COEFFICIENTS OF THE A 7r- X 11+ TRANSITION
JANE K. RICE, LOUISE PASTERNACK, and H. H. NELSON, Chemistry Division,

Naval Research Laboratory, Washington, D.C., 20375-5000.
WH4.
THE STRUCTURE AND PHOTOPHYSICS OF BENZENE-(HO), AND BENZENE-(H20)2

COMPLEXES ................. Late Paper Added t9 Astracts Book .................. 10 min.(2:21)
ALBERT J. GOTCH, AARON W. GARRETT, DANIEL L. SEVERANCE, and TIMOTHY S.
ZWIER, Department of Chemistry, Purdue University, W. Lafayette, IN, 47907.
WU5.
MULTIPHOTON IONIZATION STUDIES OF CLUSTERS OF INIISCIBILE LIQUIDS

AARON W. GARRETT, ALBERT J. GOTCH, and TIMOTHY S. ZWIER, Department of
Chemistry, Purdue University, West Lafayette, Indiana, 47907.
WH6.
THE SPECTROSCOPY AND PHOTOPHYSICS OF 2-,4- AND 5-METHYLPYRIMIDINE

...................Late Paper Added to Abstracts Book ................... 10 min.(2:45)
RALPH E. BANDY, AARON W. GARRETT, JOHN NASH, and TIMOTHY S. ZWIER,
Department of Chemistry, Purdue University, West Lafayette, Indiana,
47907.
Intermission
WH7.
THE MAGNETIC ROTATION SPECTRUM OF 79Br (A 3 - X li ..... Late Paper Added

to Abstracts Book .................................... ......................... 1 min.(31O)
A. CHANDA, F. W. DALBY, I. OZIER, and J. SANDERS, Department of Physics,
University of British Columbia, Vancouver, British Columbia V6T IZI,
Canada; permanent address of Sanders: Department of Physics, University
of Oxford, Oxford, England.
WHS.
A SPECTRAL AND X- STUDY OF THE Cr:Ig 2SiO 4 CRYSTAL.. .Late Paper added to
3 27
abstracts book ........................................................ 10 min.( : )
B. C. YANG, Y. Q. LIN, P. LIN, AND I. S. CHENG, Department of Physics,
East China Normal University, Shanghai 200062, P.R. China.
WH9.
OBSERVATION OF THE J-2, jk-l LEVELS OF Ar-NH 3 BY FAR INFRARED DIFFERENCE

15 min.(3:39)
FREQUENCY - SIDEBAND SPECTROSCOPY...Late paper added to abstracts book .........
S. W. REEVE, M. A. DVORAK, A. CRUSHOW, H. BURNS, AND K. R. LEOPOLD,
Department of Chemistry, University of Minnesota, Minneapolis,

Minnesota, 55455.
3 56
WH10. THE C3STATE OF THE SO RADICAL.. .Late paper added to abstracts book ......... 10 min.( : )
C. CLERBAUX AND R. COLIN, Laboratoire de Chimie Physique Moleculaire,

Universite Libre de Bruxelles, 1050 Brussels, Belgium.
FA4 and FA5 will be presented here at the request of the author who must return
to Japan on Friday .................................................................... 15 min.(4:08)
15 min.(4:25)
27
THURSDAY, JUNE 20, 1991 - 8:30 A.M.
Chair:
RAl.
ERIC HERBST, Duke University, Durham, North Carolina.

H2 S2 AND NH3 : VIBRATION - ROTATION INTERACTIONS ............ Invited Paper ..... 30 min.(8:30)
S. URBAN, Czechoslovakia Academy of Science, Prague, Czechoslovakia.
RA2.
GAS PHASE MAGNETIC VIBRATIONAL CIRCULAR DICHROISM. A POSSIBLE WAY TO

DETERMINE THE ROTATIONAL g-FACTOR OF THE MOLECULAR ZEEMAN EFFECT .............. 15 min.(9:03)
BAOLIANG WANG and TIMOTHY A. KEIDERLING, Department of Chemistry,
University of Illinois at Chicago, Chicago, Illinois, 60680.
RA3.
INFRARED SPECTRA OF CO-H2 AND CO-D 2 COMPLEXES IN THE 4.7 um REGION .......... 15 min.(9:20)
A.R.W. MCKELLAR, Herzberg Institute of Astrophysics, National Research
Council of Canada, Ottawa, Ontario KIA OR6, Canada.
RA4.
FAR INFRARED SPECTRA OF HYDROGEN DIMERS: COMPARISON OF EXPERIMENT AND

THEORY ........................................ ............................... 15 min.(9:37)
A.R.W. MCKELLAR, Herzberg Institute of Astrophysics, National Research
Council of Canada, Ottawa, Ontario KIA OR6, Canada; and J. SCHAEFER,
Max-Planck-Institut fur Physik und Astrophysik, Institut fur Astrophysik,
D-8046 Garching, Germany.
RAS.
VARIATIONAL SEPARATION OF ANGULAR AND RADIAL MOTIONS: THE GROUND

VIBRATIONAL STATE OF Ar-HCN ................................................... 15 min.(9:54)
DAVID YARON and WILLIAM KLEMPERER, Department of Chemistry, Harvard
University, Cambridge, Massachusetts, 02138.
RA6.
MODELING THE HIGHLY EXCITED BENDING STATES, v2 - 26 + 42, OF 1, '1+ 11C....... 0 min.(1O:11)
DAVID YARON, YIT-TSONG CHEN, ROBERT SILBEY, and ROBERT W. FIELD,
Department of Chemistry, Massachusetts Institute of Technology,
Cambridge, Massachusetts, 02139.
Intermission
RA7.
DETERMINATION SCHEMES ......................................................... 15 min.(1O:35)

M. VILLA, F. J. MELENDEZ, and R. GIL, Area de Qutmica Cuintica,
Universidad Aut'noma Metropolitana Iztapalapa. Av. Micho'can y la
Purlsim, Iztapalapa, Apartado Postal 55-532, C.P. 09340, Mxico.
RA8.
MOLECULAR-BEAM OPTOTHERMAL SPECTROSCOPY OF THE 9.6 um v14 BAND OF BENZENE ..... 15 min.(1O:52)
M-L. JUNTTILA, J. L. DOMENECH, G. T. FRASER, and A. S. PINE, Molecular
Physics Division, National Institute of Standards and Technology,
RA9.
THE v12 BAND OF BENZENE REVISITED .............................................. 15 min.(11:09)

J. L. DOMENECH, M-L. JUNTTILA, and A. S. PINE, Molecular Physics
Maryland, 20899.
RAlO. MOLECULAR-BEAM OPTOTHERMAL SPECTRUM OF THE OH STRETCHING BAND OF METHANOL ...... 15 min.(11:26)
I. KLEINER, G, T. FRASER, J. T. HOUGEN, and A. S. PINE, Molecular
Physics Division, National Institute for Standards and Technology,
28
RAll.
FTIR SPECTRA AND R-VIBRATIONAL ANALYSIS OF OCIO ............................... 15 min.(11:43)

J. ORTIGOSO, R. ESCRIBANO, Instituto de Estructura de la Materia,
Consejo Superior de Investigaciones Cientificas, 28006 Madrid, Spain;
J. B. BURKHOLDER, C J. HOWARD, Aeronomy Laboratory, National Oceanic
and Atmospheric Administration, Boulder, Colorado, 80303; and
4
W. J. LAFFERTY, Molecular Physics Division, Nl'r
onal Institute of
Standards and Technology, Gaithersburg, Marylant, 20899.
THE OHIO STATE UNIVERSITY

INTERNATIONAL SYMPOSIUM ON
MOLECULAR SPECTROSCOPY
The College of Mathematical and Physical Sciences through its Dean,
and the Physics and Chemistry Departments through their respective Chairs,
have expressed their strong support for the continuation of this annual
conference. Please note on your calendars the dates for the 47th through the
50th of these symposia and make them a success by participating actively in
nil of them.
47th
48th
49th
50th
Symposium
Symposium
Symposium
Symposium
June
June
June
June
15-19,
14-14
13-17,
12-16,
1992
1993
1994
1995
The organization of these future meetings will be coordinated by a local

Executive Committee with the support of Advisory Committees with substantial
international representation.
ANNOUNCEMENT
Starting in 1992. a new structure will be in place for the organization of the Ohio State University
International Symposium on Molecular
.roscop
The Ohio State Executive Committee presently
consists of Terry A. Miller, Chair. Frank , De L"cia, C. Weldon Mathews and Russell M. Pitzer. The
Executive Committee is supported at Ohio State by an Administrative Liaison Committee consisting of the
Dean of the College of Mathematical and PhyalSciences the Chairs of thePhysics and Chemistry
Departments, and the Chair of the Executive Committee. A larter Local Coordinating Committee consists
of all members of the Chemistry, Physics, and Astronomy Departments actively participating in the
Symposium.
The local organization will be assisted by an International Advisory Committee consistin* of a
number of regular members, serving fixed terms, and annual invitees. who will balance the Committee's
representation in a given year. At its first meeting last June the International Advisory Committee selected
a Steering Committee to facilitate continuous interaction with the Ohio State Executive Committee with
regard to detailed planning of the program for upcoming meetings. The present members of the
International Advisory Committee are Jon Houpen*, Chair, NIST; Peter Bernath, University of Waterloo;
Robert Field*, MIT; Guy Guelachvili, Orsay; Eizi Ifirota, The Graduate University of Advanced Studies,
Yokohama; John Johns*, Herzberg Institute of Asti ophysics, NRC; William Klemperer, Harvard; Anthony
J. Meter, University of British Columbia; John Muenter, University of Rochester; Takeshi Oka*, University
of Chicago; David Pratt, University of Pittsburgh; H. M. Pickett*, JPL; Richard Saykally, UC Berkeley;
Trevor Sears, Brookhaven; David Skatrud, ARO; Manfred Winnewisser and Brenda Winnewisser, Justus
Liebig Universitat; Claude Woods, University of Wisconsin. Those individuals marked with an asterisk are
also members of the Steering Committee.
The planning for the 1992 meeting to be held June 15-19 is well advanced. The following have
accepted invitations to give invited talks: Carlton Howard, NOAA, Jeremy Hutson, University of Durham,
Anthony Merer, University of British Columbia, Martin Quack, ETH Zurich, and Benoit Simard, Steacie
Institute of Molecular Sciences, NRC.
In addition a session will be held commemorating the many contributions of Professor K. Narahari
Rao to the Symposium. Persons who will speak of Professor Rao at this session include G. Herzberg.
Herzberg Institute of Astrophysics, NRC; Jon Hougen, NIST; and C. Weldon Mathews, Ohio State. The
awarding of the first Rao Prizes in molecular spectroscopy will also take place at this session (see below
for details). Persons wishing to have their contributed talks in 1992 in the scientific session associated with
this commemoration should so indicate on their 1992 abstract.
THURSDAY, JUNE 20, 1991
--
8:30 A.M.

Chair:
RBI.
G. R. SUDHAKARAN, State University of New York, Oswego, New York.

IDENTIFICATION OF B AND C-TYPE CORIOLIS INTERACTIONS IN I 'Au ACETYLENE-D
USING DOUBLE RESONANCE SPECTROSOCPY........................................
15 min.(8:30)
J. K. LUNDBERG and R. W. FIELD, Department of Chemistry, Masachusetts

Institute of Technology, Cambridge, Massachusetts, 02139.
RB2.
ELECTRONIC SPECTROSCOPY OF JET-COOLED ORGANORETALLIC FREE RADICALS PREPARED

BY A LASER VAPORIZATION/PHOY1OLYSIS TECHNIQUE................................
15 min.(8:47)
ANDREW M. ELLIS, ERIC S. J. ROBLES, and TERRY A. MILLER, Laaer Spectroecopy

Facility, Th
thoState University, Columbus, Ohio, 43210.
RB3.
LASER EXCITATION SPECTROSCOPY OF ZINC AND CADMIUM CYCLOPENTADIENIDES .......... 10 min.(9:04)

ERIC S. J. ROBLrS, ANDREW M. ELLIS, and TERRY A. MILLER, Laser Spectroscopy
Facility, The Ohio State University, Columbus, Ohio, 43210.
RB4.
LASER EXCITATION SPECTROSCOPY OF THE MtUOPYRROLIDE DERIVATIVES OF ZINC

AND CADMIUM ..............................................................
10 min.(9:16)
ERIC S. J. ROBLES, ANDREW M. ELLIS, and TERRY A. MILLER, Laser Spectroacopy

Facility, The Ohio State University, Columbus, Ohio, 43210.
RB5.
LASER EXCITATION SPECTROSCOPY OF THE MONOMETHYLCYCLOPENTADIENYL COM'PLEXES

OF CALCIUM, ZINC AND CADMIUM ..............................................
10 min.(9:28)
ERIC S. J. ROBLES, ANDREW M. ELLIS, and TERRY A. MILLER, Laser Spectroacopy

Fa-ciity, The Ohio state University, Columbus, Ohio, 43210.
RB6.
A NEW LOOK AT AN OLD MOLECULE: THE VIBRONIC SPECTROSCOPY OF

p-DIFLUOROBENZENE (Ad .............................................
15 mm
. (9:40)
HAR
.- LTN C. S. PARMENTER, Department of Chemistry, Indiana
University, Bloomington, Indiana, 47405: and FRED G. TODD, Department of
Chemistry. Colorado Stats University. Ft. Collins, Colorado, 80523.
RB7.
THE 614 rn SUPERSONIC JET SPECTRUM OF THIOACETALDEHYDE ...................... 15 uin.(9:57)

D. C. 14OULE, H. BASCAL, Department of Chemistry, Brock University,
St.Cahines, Ontario L2S 3A1, Canada; D. J. CLDUTHIRR, J. KAROLCZAK,
Department of Chemistry, University of Kentucky, Lexington, Kentucky,
405D6-0055; Y. G. SMEYERS. Instituto de Estructurm do la Materia.
Consejo Superior de Investigaciones. C. Serrano 119 - 28006, Madrid.
Spain, and A. NINO. Eacuela Univeraitaria de Informatica, Universidad
de Castilla - La Mancha, Ronde de Calatrave s/n, Cuidad Real, 13071,
Spain.
Intermission
RB8.
AXIS-SWITCHING CORRECTIONS TO THE !ZT"SCHINSKY EFFECT .........................
15 *in.(1O:25)
TAKAMASA W)IOSE, Department of Chemistry. Faculty of Science, Kyoto

University, Kyoto 606, Japan; and JON T. HOUGEN, Molecular Physics
Maryland, 20899.
RB9.
ANALYSIS OF THE PHOTOLUHINESCENCE SPECTRA OF EXCHANGE-COUPLED M03+ PAIRS

IN ONE-DIMENSIONAL LATTICES OF CsMgCl 3 AND Cdr . . . . . . . . . .. . . . . . . . 15 min.(10:42)
K. MARNEY. A. FRANCIS, Department of Chemistry, University of
Michigan, Ann Arbor, Michigan. 48109; C. MCPHERSON, Department ol
Chemistry, Tulane University, New Orleans, Louisiana, 70118; and
P. MCCARTHY, Department of Chemistry. Canisius College, Buffalo,
New York, 14208.
30
RBIO. HIGH PRESSURE OW SPECTROSCOPY OF TRIPLET BENZOQUINONE SYSTEMS ................
15 min.(1O:59)
J. L. BABER and I. Y. CHAN, Department of Chemistry, Brandeis University,

Waltham, Massachusetts, 02254.
Rlii.
APPROXIMATE QUANTUM NUMBERS IN THE OPTICAL SPECTRUM OF NO2 ... . . . . . . . . . . . . . . . 15 min.(11:16)

STEPHEN L. COY, Department of Chemistry, Massachusetts Institute of
Technology, Cambridge, Massachusetts, 02139; and KEVIN K. LEHMANN,
Department of Chemistry, Princeton Univursity, Princeton, New Jersey,
08542.
RB12.
TROPYL (CYCLO-CiH7) RADICAL ELECTRONIC STATES OBSERVED BY RESONANCE ENHANCED

MULTIPHOTON IONIZATION SPECTROSCOPY .................. Arrived Late .............. 15
in.(11:33)
RUSSELL D. JOHNSON. III, Chemical Kinetics and Thermodynamics Division,

National Institute of Standards and Technology, Gaithersburg, Maryland,
20899.
RB13. MULTIPHOTON IONIZATION SPECTROSOOPY OF DIFLUOROMETHYL RADICALS..Arrived Late.. .15 min.(11:50)
JEFFREY W. HUDGENS, RUSSELL D. JOHNSON, III, BILIN P. TSAI, DAVID V.
DEARDEN, Chemical Kinetics and Termodynamics Division, National Institute
of Standards and Technology, Gaithersburg, Maryland, 20899; and
SHERIF A. KAFAFI, Department of Environmental Chemistry and Biology,
Johns Hopkins University School of Hygiene and Public Health, Baltimore,
Maryland, 21205.
31
THURSDAY, JUNE 20, 1991 -- 8:30 A.M.

Chair:
RC1.
DEANNE SNAVELY, Bowling Green University, Bowling Green, Ohio

INTERACTION OF ROTATION AND LOCAL MODE TUNNELING IN OVERTONE SPECTRA OF XH2
MOLECULES ......................... Arrived Late .................................
15 ain.(8:30)
K. K. LEIMANN, Department of Chemistry, Princeton University, Princeton,

New Jersey, 08544.
RC2.
POLARIZATION SPECTROSCOPY IN THE LIMIT OF STRONG SATURATION. .Arrived Late ...... 10 min.(8:47)
KEVIN K. LEHMANN, Department of Chemistry, Princeton University,
Princeton, New Jersey, 08544; and FRANK SPANO, Department of Chemistry,
Temple University, Philadelphia, Pennsylvania, 19122.
RC3.
PERTURBATIONS IN THE v AND 2vI SPECTRA OF PROPYNE ...... Arrived Late .......... 15 min.(8:59)
E. R. TH. KERSTEL, K. K. LEHMANN, B. H. PATE, G, SCOLES, Department of
Chemistry, Princeton University, Princeton, New Jersey, 08544;
A. McILROY, and D. J. NESBITT, Joint Institute for Laboratory
Astrophysics, University of Colorado and National Institute of
Standards and Technology, and Department of Chemistry and Biochemistry,
University of Colorado, Boulder, Colorado, 80309-0440.
RC4.
DOES A HEAVY CENTRAL ATOM REDUCE THE RATE OF VIBRATIONAL ENERGY RELAXATION?.... 15 min,(9:16)
(Arrived Late)
E. R. TH. KERSTEL, K. K. LEHMANN, T. F. MENTEL,
B. H. PATE, and
G. SCOLES, Department of Chemistry, Princeton University, Princeton,
New Jersey, 08544.
RC5.
STUDY OF ENHANCED IVR IN MOLECULES WITH HINDERED INTERNAL ROTATION USING

HIGH RESOLUTION INFRARED SPECTROSCOPY .......... Arrived Late ................... 15 min.(9:33)
E. R. TH. KERSTEL, K. K. LEHMANN, T. F. MENTEL, B. H. PATE, and
G. SOLES, Department of Chemistry, Princeton Univeraity, Princeton,
New Jersey, 08544.
RC6.
ROTATIONALLY RESOLVED, MOLECULAR fiEAM, OVERTONE SPECTROSCOPY OF HYDROGENBONDED C(PLEXES: 2v, OF (HCN) 2 ND HCN-HF ......... Arrived Late .............. 15 min.(9:50)
E. R. TH. KERSTEL. T. F. MENt'EL, B. H. PATE, and G. SCOLES,
Department of Chemistry, Princeton University, Princeton, New Jersey,
08544.
Intermission
RC7.
RE-EXAMINATION OF THE ELECTRONIC SPECTRUM OF HCP ...... Arrived Late ............ 15 min.(10:25)
M. A. MASON and K. K. LEHMANN, Department of Chemistry, Princeton
University, Princeton, New Jersey, 08544.
RC8.
VIBRONIC STRUCTURES AND PREDISSOCIATION DYNAMICS OF TRIATOMIC CLUSTER

HgAr2 ..... . .. ... ... ... .. ... .. ... ... .. ...Arrived Late ........................... 10 min. (10:42)
M. OKUNISHI, Institute for Molecular Science, Okazaki 444, Japan;
K. YAMANOUCHI, and S. TSUCHIYA, Department of Pure and Applied Sciences,
College of Arts and Sciences, The University of Tokyo, Meguro-ku,
Tokyo 153, Japan.
RC9.
LASER PHOTOELECTRON INVESTIGATION OF JET-COOLED 1,4-DIFLUOROBENZENE

........................................ Arrived Late ........................... 10 min.(1O:54)
JOHN P. LUCIA, XINBEI SONG, and JAMES P. REILLY, Department of Chemistry,
Indiana University, Bloomington, Indiana, 47405.
32
RCIO.
TWO-COLOR PICOSECOND PHOTOELECTRON STUDY OF IVR IN ALKYLANILINE AND

Arrived Late ........................
ALKYLBENZENE MOLECULES ..............
10 min.(11:06)
XINBEI SONG, JOHN P. LUCIA, and JAMES P. REILLY, Department of

Chemistry, University of Indiana, Bloomington, Indiana, 47405.
RCI1.
ADVANCES IN LOW TEMPERATURE PHOTOACOUSTIC SPECTROSCOPY: METHANE'S

Avu4OVERTONE .......................... Arrived Late ........................... 10 min.(11:18)
K. BORAAS and J. P. REILLY, Department of Chemistry, Indiana University,
Bloomington, Indiana, 47405.
RC12. PHOTOACOUSTIC OVERTONE SPECTROSCOPY OF PROPYNE .......... Arrived Late ........... 10 mln,(11:30)
ZHEN LIN and J. P. REILLY, Department of Chemistry, Indiana
University, Bloomington, Indiana, 47405.
RC13.
INVESTIGATION OF DCL STRETCHING VIBRATIONS IN HYDROGEN BOND DIMNERS

........................................ Arrived Late ........................... 10 min.(11:42)
Z. WANG and J. W. BEVAN, Department of Chemistry, Texas A&M
33
1:30 P.M.

P. K. KADABA, University of Kentucky, Lexington, Kentucky.
Chair After intermission:
K. W. HILLIG, II, University of Michigan, Ann Arbor, Michigan.
Rel.
SUBMILLIMETER MICROWAVE SPECTROSOPY IN GORKY, USSR: CURRENT RESEARCH

......................................
Invited Paper ......................... 30 min.(1:30)
A. F. KRUPNOV, Applied Physics Institute, USSR Academy of Science,
Gorky, USSR 603600.
RE2.
MILLIMETER AND SUBMILLIMETER SPECTRUM OF HIGHLY EXCITED STATES OF WATER ........ 15 min.(2:03)
J. C. PEARSON, F. C. DE LUCIA, Department of Physics, The Ohio State
University, Columbus, Ohio, 43210; T. J. ANDERSON, Department of
Chemistry, Physical Sciences, University of California-Irvine,
Irvine, California, 92717; and E. HERBST, Department of Physics,
Duke University, Durham, North Carolina, 27706.
RE3.
CYCLOPROPANE-SULFUR DIOXIDE:
MICROWAVE SPECTRUM AND STRUCTURE................. 10 min.(2:20)
A. M. ANDREWS, K. W. HILLIG, II, and R. L. KUCZXWSKI, Department of

Chemistry, University of Michigan, Ann Arbor, Michigan, 48109.
RE4.
CYCLOPROPANE-WATER: MICROWAVE SPECTRUM AND STRUCTURE .......................... 10 min.(2:32)

A. M. ANDREWS, K. W. HILLIG, II,and R. L. .UCZKOWSKI, Department of
RES.
INVESTIGATIONS OF LINE BROADENING AND LINE SHIFT PARAMETERS IN LOW J

ROTATIONAL TRANSITIONS OF CARBON MONOXIDE ...................................... 1O min.(2:44)
S. P. BELOV, H. YU TRETYAKOV, Institute of Applied Physics, Nishny
U
, Molecular Physics Division. National
Novgorod, USSR; and R
RE6.
PRESSURE BROADENING OF WATER BETWEEN 80 K AND 600 K ............................ 15 min.(2:56)

T. H. GOYETTE, F. C. DE LUCIA, Department of Physics, The Ohio State
University, Columbus, Ohio, 43210; J. M. DUTTA, and C. R. JONES,
Department of Physics, North Carolina Central University, Durham,
North Carolina, 27707.
Intermission
RE7.
THE GROUND TORSIONAL STATE OF ACETALDEHYDE ..................................... 15 min.(3:27)

I. KLEINER, J. T. HOUGEN, R. D. SUENRAM, F. J. LOVAS, Molecular Physics
Maryland, 20899; and M. GODEFROID, Laboratoire de Chimie Physique
Molelulaire, Universie Libre de Bruxelles, QP160, 1050 Bruxelles,
Belgium.
RES.
AN INVESTIGATION OF THE MICROWAVE SPECTRUM AND MOLECULAR STRUCTURE OF SULFONYL

15 min43:44)
CHLORIDE ISOCYANATE ............................................................
OKSIK JO, JACK D. GRAYBEAL, Department of Chemistry, Virginia Polytechnic
Institute and State University, Blacksburg, Virginia, 24061-0212;
F. J. LOVAS, R. D. SUENRAM, Molecular Physics Division, National Institute
of Standards and Technology, Gaithersburg, Maryland, 20899.
RE9.
MICROWAVE SPECTRA OF MONOHALOGENATED ALLENES: CHLOROALLENE, BROMOALLENE,

AND IODEALLENE .................... ............................................ 10 min.(4:01)
TERUHIKO OGATA, Faculty of Liberal Arts, Shizuoka University,
Shizuoka 422, Japan; and YUZURU NIIDE, Department of Mathematics
and Physics, National Defense Academy, Yokosuka 239, Japan.
34
RElO.
ROTATIONAL AND VIBRATIONAL COLLISIONAL PROC-SSES IN CH3 C1
............
15 min.(4:13)
T. W. PAPE. Department of Physics, Duke University, Durham, North

Carolina, 27706; F. C. DE LUCIA, Department of Physics, The Ohio
State University, Columbus, Ohio, 43210; and D. D. SKATRUD, U. S.
Army Research Office, Research Triangle Park, North Carolina, 27709.
REll.
DIELECTRIC RELAXATION SPECTRA OF T-BUTYL ALCO)HOL-WATER MIXTURE USING

TIME DOMAIN REFLECTOMETRY ................................................. 10 min.(4:30)
A. C. KUMBRARIHANE, S. M. FURANIK, and S. C. MEHROTRA, Department of
Physics, Marathwada University, Aurangabad, 431 001 India.
RE12.
TUNNELING INTERACTIONS BETWEEN DIFFERENT CONFORMERS IN VIBRATIONALLY

EXCITED STATES OF ETHYLPHOSPHINE, CH3CH2PH2.
.. Arrived Late............... 15 min.(4:42)
P. GRONER and J. R. DURIG. Department of Chemistry, University of
South Carolina, Columbia, South Carolina, 29208.
RE13.
A PHYSICAL INTERPRETATION OF THE TUNNELING PARAMETERS IN THE INTERNAL AXIS

TYPE TREATMENT OF LARGE AMPLITUDE MOTIONS ........
Arrived Late ................
P. GRONER, Department of Chemistry, University of South Carolina,
Co-lumbia, South Carolina, 29208.
15 min.(4:59)
35
THURSDAY, JUNE 20, 1991 -- 1:30 P.M.
Chair:
RFi.
D. CHRIS BENNER, College of William and Mary, Williamsburg, Virginia.

A SIMULATION OF THEv 4 BAND OF CHLORINE NITRATE ................................ 10 min.(1:30)
K. P. CARTEN and R. W. LOVEJOY, Department of Chemistry, Lehigh
University, Bethlehem, Pennsylvania, 18015.
RF2.
HIGH RESOLUTION FT-IR SPECTROSCOPY OF TRANS-1,2-DIFLUOROETHYLENE-D2 ............ 15 min.(1:42)

NORMAN C. CRAIG, STEPHEN C. STONE, Department of Chemistry, Oberlin
College, Oberlin, Ohio, 44074; and WALTER J. LAFFERTY, Molecular
Physics Division, National Institute of Standards and Technology,
RF3.
PERFORMANCE OF A TUNABLE DIODE LASER SYSTEM WHICH UTILIZES ALL

REFLECTIVE OPTICS ..............................................................
10 min.(1:59)
J. BALENT and A. W. MANTZ, Department of Physics, Franklin and

Marshall College, Lancaster, Pennsylvania, 17604-3003.
RF4.
DATA ACQUISITION SYSTEM FOR DIODE LASER KINETIC SPECTROSCOPY AND

APPLICATIONS TO HOCO AND ETHYL RADICALS ........................................ 15 min.(2:11)
PHILIP H. JOHNSON, Department of Chemistry, State University of
New York, Stony Brook, New York, 11794; WAFAA M. FAWZY, and TREVOR
J. SEARS, Department of Chemistry, Brookhaven National Laboratory,
Upton, New York, 11973.
RFS.
SPECTRA O '13C ENRICHED CO2 AT ELEVATED TEMPERATURES IN THE 15 um REGION ....... 10 min.(2:28)
MARK P. ESPLIN, Stewart Radiance Laboratory, Utah State University,
Bedford, Massachusetts, 01730; and MICHAEL HOKE, Geophysics
Laboratory(AFSC)/OPS, Hanscom AFB, Bedford, Massachusetts, 01730.
RF6.
INTENSITY AND POSITION MEASUR34ENTS OF CARBON DIOXIDE LINES IN THE

4370 TO 4640 cm ' REGION .......................................................
15min.(2:40)
L. P. GIVER and C. CHACKERIAN, JR., NASA AMES Research Center,

MS 24514, Roffett Field, California, 94035-1000.
RF7.
THE v3, 2v2 AND v, INTERACTING BANDS OF
14 1 6
N 02 ........
.. .. ... ... ... .. ... ... ...10
min.(2:5 7)
A. PERRIN, A. M. VASSEROT, C. CAMY-PEYRET, J. H. FLAUD, LPMA, CNRS,

Universit Pierre et Marie Curie, 75252 Paris Cedex 05, France;
A. GOLDMAN, Department of Physics, University of Denver, Denver,
Colorado, 80208-0202; and 3. GUELACHVILI, LPMA, CNRS et Universit;
Paris-Sud, 91405 Orsay Cedex, France.
Inteimision
RF8.
ABSOLUTE INTENSITY AND PRESSURE BROADENING MEASUREMENTS IN THE v 2

FUNDAMENTAL OF N20............................................................. 10 min.(3:20)
J. W. JOHNS, M. NOEL, Herzberg Institute of Astrophysics, National
Research Council of Canada, Ottawa, Ontario K1A OR6, Canada; and
T. L. TAN, Department of Physics, National University of Singapore,
Faculty of Science, Singapore, 0511.
RF9.
ABSOLUTE RAMAN INTENSITY MEASUREM
FOR HYDROGEN SULFIDE ..................... 15 min.(3:32)
W. F. MURPHY and J. M. FERNANDEZ SANCHEZ, Steacie Institul e for

Molecular Sciences, National Research Council of Canada, Ottawa,
Ontario KIA OR6, Canada.
36
RFIO. THE 2.5 un BANDS OFOZONE:
LINE POSITIONS AND INTENSITIES .....................
0 min.(349)
A. PERRIN, A.-M. VASSEROT, J.-M. FLAUD, C. CAMY-PEYRET, Laboratoire de

Physique Molculaire et Atmosphrique, Universit4 Pierre et Harie Curie
et CNRS, 75252 Paris Cedex 05, France; V. MALATHY DEVI, Department of
Physics, College of William and Mary, Williamsburg, Virginia, 23185;
M.A.H. SMITH, C. P. RINSLAND, NASA Langley Research Center, Atmospheric
Sciences Division, Mail Stop 401A, Hampton, Virginia, 23665-5225;
A. BARBE, S. BOUAZZA and J. J. PLATEAUX, Laboratoire de Physique
Moleulaire, U.A. CNRS 776, Universite'de Reims, 51062 Reims Cedex, France.
RFll.
THE v2 BANDS OF THE MONOSUBSTITUTED
17
0-SPECIES OF OZONE ....................... 10 min.(4:01)
A. PERRIN, C. CAMY-PEYRET, J.-M. FLAUD, Laboratoire de Physique

1oec-ulaire et Atmospherique, Universite Pierre et Marie Curie et
CNIS, 75252 Paris Cedex 05, France; C. P. RINSLAND, M.A.H. SMITH,
Atmospheric Sciences Division, NASA Langley Research Center, Mail
Stop 401A, Hampton, Virginia, 23665-5225; and V. MALATHY DEVI,
Department of Physics, College of William and Mary, Williamsburg,
Virginia, 23185.
RF12. H. R. INFRARED SPECTRUM OF 1803:
ANALYSIS OF THE TRIAD 2vI , Vl +V3 AND 2V3 ..... 15 min.(4:13)
A. BARBE, S. BOUAZZA, J. J. PLATEAUX, Universit6 do Reims, URA

1434, UFR Sciences, 51062 Reims Cedex, France; J. F. FLAUD, and
C. CAMY-PEYRET, Laboratoire de Physique Moleculaire et Atmospherique,
Universit6 Pierre et Marie Curie et CNRS, 75252 Paris Cedex 05, France.
RF13. THE v4 BAND OF CARBONYL FLUORIDE ............................................... 10 min.(4:30)
J. M. FLAUD. C. CAMY-PEYRET, Laboratoire de Physique Nolculaire et
Aonipihe'rique, Universite Pierre et Marie Curie et CNRS, 75252 Paris
Cedex 05, France; A. GOLDMAN, F. J. MURCRAY, R. D. BLATHERWICK,
Department of Physics, University of Denver, Denver, Colorado,
80208-0202; and C. P. RINSLAND, Atmospheric Sciences Division.
NASA Langley Research Center, Mail Stop 401A, Hampton, Virginia.
23665-5255.
RF14. AN ANALYSIS OF THE FAR INFRARED SPECTRUM OF ACETE ............................ 15 min.(4:42)
Y. G. SNEYERS, M. L. SENENT, Instituto do Estructura do la Materia,
Consejo Superior de Investigacionea, C. Serrano 119 - 28006, Madrid,
Spain; and D. C. HOULE, Department of Chemistry, Brock University,
St. Cetharines, Ontario L2S 3AI. Canada.
DIODE LASER AND FOURIER TRANSFORM SPECTROSCOPY OF A LOW PRESSURt
PREMIXED GAS FLANI ........ Late Paper Added to Abstracts look ...................
115. INFRAR
K. L. MCNESBY and R. A. FIFE!, U. S.Army Ballistic Research Laboratory,

Attn: SLCII-13-I, Aberdeen Proving Ground, Maryland, 21005-5066.
10 min.(4:59)
37
1:30 P.M.

Chair:
RG1.
N. C. HANDY, University of Cambridge, Cambridge, England.

LOW ENERGY ELECTRON-SILANE SCATTERING USING THE COMPLEX KON METHOD AND
POLARIZED ORBITALS ............................................................
15 min.(1:30)
WEIGUO SUN, C. W. McCURDY, Department of Chemistry, The Ohio State

University, Columbus, Ohio, 43210; and B. H. LENGSFIELD III, Lawrence
Livermore National Laboratory, Livermore, California, 94550.
RG2.
ELECTRONIC STRUCTURE OF HCCO RADICAL ..........................................
15 min.(l:47)
KYUNGSUN KIM and ISAIAH SHAVITT, Department of Chemistry, The Ohio

State University, Columbus, Ohio, 43210.
RG3.
AN AD INITIO METHODOLOGICAL STUDY OF THE STRUCTURES AND EXCITATION ENERGIES

OF THE (n,r*) STATES OF N2H2 ........ ... ... ... .. ... ... .. ... ... ... ... ... ... ... ..15 min.(2:04)
KYUNGSUN KIM, ISAIAH SHAVITT, Department of Chemistry, The Ohio
State University, Columbus, Ohio, 43210; and JANET E. DEL BENE,
Department of Chemistry, Youngstown State University, Youngstown,
Ohio, 44555.
RG4.
AN AD INITIO STUDY OF nr
TRANSITION ENERGIES IN HYDROGEN-BONDED COMPLEXES.. .15 mn.(2:21)
J. E. DEL BENE, Department of Chemistry, Youngstown State

University, Youngstown, Ohio, 44555; E. A. STAHLBERG, and
I. SHAVITT, Department of Chemistry, The Ohio State University,
Columbus, Ohio, 43210.
RG5.
AN AB INITIO STUDY OF THE SO2 ELECTRONIC SPECTRA IN THE 3900-1750

REGION ........................................................................ 15 min.(2:38)
R. J. ZELLMER and I. SHAVITT, Department of Chemistry, The Ohio
RG6.
TORSION-ROTATION PERTURBATIONS IN ELECTRONIC SPECTROSCOPY. THE Sl+S 0

SPECTRUM OF 2-METHYL-1-NAPHTHOL ............................................... 15 min.(2:55)
X.-. TAN, Department of Physics, University of Pittsburgh,
Pittsburgh, Pennsylvania, 15260; and D. W. PRATT, Department of
Chemistry, University of Pittsburgh, Pittsburgh, Pennsylvania, 15260.
Intermission
RG7.
AB INITIO AND MODEL STUDIES OF WEAKLY BONDED CLUSTERS OF CARBON MONOXIDE ...... 15 min.(3:25)
C. A. PARISH, C. E. DYKSTRA, J. D. AUGSPURGER, Department of
Chemistry, Indiana University-Purdue University, Indianapolis,
Indiana, 46205.
RG8.
AD INITIO CALCULATIONS OF DIRHENIUM COMPLEXES USING RELATIVISTIC

EFFECTIVE CORE POTENTIALS ..................................................... 15 min.(3:42)
J. P. BLAUDEAU, R. ROSS, R. PITZER, Department of Chemistry, The
Ohio State University, Columbus, Ohio, 43210; P. MOUGENOT, and
M. BENARD, Laboratoire de Chimie Quantique, E.R. 139 du CNRS,
Institut Le Bel, Universiti Louis Pasteur, 67000,Strasbour8, France.
RG9.
COPPER CHLORIDE:
SPIN-ORBIT CI POTENTIAL CURVES .............................. 15 min.(3:59)
NORA M. WALLACE and RUSSELL M. PITZER, Department of Chemistry, The

Ohio State University, Columbus, Ohio, 43210.
RG1O.
ELECTRONIC STRUCTURES OF Np(C 8H8 )2 AND Pu(C 8H8 )2 ......
.. .. .... .. ... .. .... ... ..15
AGNES H. H. CHANG and RUSSELL M. PITZER, Department of Chemistry,

The Ohio State University, Columbus, Ohio, 43210.
min.(4:16)
38
RG11.
SPIN-ORBIT CI STUDY OF VALENCE AND RYDBERG STATES OF LiBe .....................
15 min.(433)
M. M. MARINO, C. W. KERN, Department of Chemistry, The Ohio State
University, Columbus, Ohio, 43210; W. C. ERHLER, Department of

Chemistry and Chemical Engineering, Stevens Institute of Technology,
Hoboken, New Jersey, 07030; and V. E. BONDYBEY, Institute fur
Physikalische Chemie der T. U. Munchen, 8046 Garching, Germany and
Department of Chemistry, The Ohio State University, Columbus, Ohio,
43210.
RG12.
AB INITIO SPIN-ORBIT CONFIGURATION INTERACTION CALCULATIONS ON THE Li2Be

CLUSTER .......................................................................
M. AKBULUT, Department of Physics, Stevens Institute of Technology,
Hoboken, New Jersey, 07030; and W. C. ERMLER, Department of Chemistry
and Chemical Engineering, Stevens Institute of Technology, Hoboken,
New Jersey, 07030.
15 rin.(4:50)
39
FRIDAY, JUNE 21, 1991
--
8:30 A.M.

Chair:
FAl.
T. M. GOYETTE, The Ohio State University, Columbus, Ohio.

ROTATIONAL SPECTRUM, STRUCTURE, AND DIPOLE MOM OF THE SiF4-NH3
SYMMIETRIC TOP ............................................................ 15 min.(8:30)
R. S. RUOFF, T. J. Watson Research Center, IBM, Yorktown Heights,
New York, V0598; T. EMILSSON, A. I. JAMAN, T. C. GERMANN, and
H. S. GUTOWSKY, Noyes Chemical Laboratory, University of Illinois,
Urbana, Illinois, 61801.
FA2.
MICROWAVE ROTATIONAL SPECTRUM AND ELECTRICAL PROPERTIES OF Kr.-BENZENE .........15 min.(8:47)

T. D. KLOTS, Chemistry Division, Argonne National Laboratory, Argonne,
Illinois, 60439; T. EMILSSON, and H. S. GUTOWSKY, Noyes Chemical
Laboratory, University of Illinois, Urbana, Illinois, 61801.
FA3.
KOSO TRANSITIONS IN THE ROTATIONAL SPECTRUM OF Ar-HCN ........................ 10 min.(9:04)

T. C. GERMANN, T. EMILSSON, and H. S. GL'TOSKY. Noyes Chemical
Laboratory, University of Illinois, Urbana, Illinois, 61801.
FA4.
MICROWAVE SPECTRUM OF NaBH4 .... . .. . . . .. . .. . .. . . .. . . .. . . .. . . .. . . .. . .. . . . .. .FA4 and FA,5

have been
Y. KAWASHIMA, Kanagawa Institute of Technology, 1030 Shimo-ogino,
rescheduled
Ataugi, Kanagava 243-02, Japan; C. YAMADA, and E. HIROTA, Institute
at end of
for Molecular Science, Okazaki, 444, Japan.
Session WH
FA5.
MICROWAVE SPECTRUM OF LiBH 4 .... . .. . . . .. . .. . . .. . . .. . . .. . . .. . .. . . .. . . .. . . .. .

Y. KAWASHIMA, Kanagava Institute
Ataugi, Gifnagawa 243-02, Japan;
Molecular Science, Okazaki, 444,
for Advanced Studies, Midori-ku,
FA6.
of Technology, 1030 Shimo-ogino,

and E. HIROTA, Institute for
Japan and the Graduate University
Yokohama 227, Japan.
THE ARGON-FORMIC ACID VAN DER WAALS COMPLEX................................. 10 min.(9:50)

I. 1. IOANNOU, K. W. HILLIG II, and R. L. KUCZKOWSKI, Department of
Chemistry, Un~iversity of Michigan, Ann Arbor, Michigan, 48109.
Intermission (rescheduled after FAB)
FA7.
DIPOLE MOMENTS OF THE OCS-Ne, OCS-Ar AND OCS-Kr VAN DER WAALS COMPLEXES ........10 min.(1O: 15)
L. NERES, Research Laboratory for Inorganic Chemistry, Hungarian
Academy of Sciences, H-1502 Budapest, Hungary; S. L. MARUCA,
A. N. ANDREWJS, K. W. HILLIG 11, and R. L. KUCZKOWdSKI, Department of
FA8.
THE v4 FUNDAMENTAL BANDS OF TRANS AND CIS-HN02 ... . . .. . .. . . .. . . .. . .. . . .. . . . .. 10 min.(10:27)

I. KLEINER, Molecular Physics Division, National Institute for
Standards andiTechnology, Gaithersburg, Maryland, 20899; 3. H. CUIJ14ff,
M. CARLEER, and H. HERMAN, Laboratoire de Chimie Physique Mol~culaire.
Universit6 Libre de Bruxelles, 1050 Bruxelles, Belgium.
FA9.
MICROWAVE SPECTRUM AND STRUCTURE OF CH

3 CN-BF 3 .
. .. . . . . . . . . . . . . . . . . . . . . . . . . . 15
min.(10:39)
M. A. DVORAK, K. R. LEOPOLD, Department of Chemistry, University of

Minnesota, Minneapolis, Mlinnesota, 55435; R. S. FORD, university
of Minnesota -Morris, Morris, Minnesota, 56267; F. 3. LOVAS, and
R. D. SUENRAM, Molecular Physics Division, National Institute of
Standards and Technology, Gaithersburg, Maryland, 20899.
FAlO.
MICROWAVE CHARACTERIZtTION OF FOLY-PARA-PHENYLENE-BENZ0OIS-THIAZOLE(PBT)...10

J. CAMPBELL, H. HEJASE, P. K. KADABA, Department of Electri'al
Engineering, University of Kentucky, Lexington, Kentucky, 40506-0055;
and K. NAISHADAM, Department of Electrical Engin~eering, Wright State
University, Dayton, Ohio, 45435.
sin. (10:56)
40
FAll.
THE MICROWAVE SPECTRUM OF CYCLOPENTDIENYL-COBALT-DICARBONYL ....................
10 min.(11:08)
S. G. KUKOLICH, M. A. ROEHRIG, QI-QI CHEN, S. T. HAUBRICH, Department

of Chemistry, The University of Arizona, Tucson, Arizona, 85721; and
R. E. BUMGARNER, Division of Geological and Planetary Sciences 170-25,
California Institute of Technology, Pasadena, California, 91125.
FA12. MICROWAVE MEASUREMENTS OF COBALT AND NITROGEN QUADRUPOLE
COUPLING IN Co(CO)3NO .......................................................... 10 min.(11:20
H. A. ROERRIG, S. G. KUKOLICH, S. T. HAUBRICH, and J. A. SHEA,
Department of Chemistry, University of Arizona, Tucson, Arizona, 85721.
FAI3.
DETERMINATION OF THE STRUCTURES OF THE CONFORMATIONS OF DIPROPYL ETHER

KIMBERLEY J. GRANT, A. R. HIGHT, STEWART E. NOVICK, Department of
Chemistry, Wesleyan University, Middletown, Connecticut, 06459; and
ROBERT K. BOHN, Department of Chemistry, University of Connecticut,
Storrs, Connecticut, 06269-3060.
16 S
41 *
11 IS
4Ia
a Is
1s iiaaII
1sI
Rao Prize
Starting at the 1991 meeting three prizes (consisting of an autographed copy of one of 0.
Herzberg's books) will be awarded to students who are presenting their first talk at a
scientific meeting. Candidates must be certified by a letter (received by Professor Terry A.
Miller at Ohio State prior to May 10, 1991) from their research supervisor as: (i) primary
author of the work being presented; (ii) the actual presenter of the talk, (iii) never having
delivered a spoken talk (as opposed to a poster) at a major scientific meeting (iv) not
having completed a Ph.D. thesis prior to March 1,1991. The letter of certification from the
research supervisor is not a nomination letter and will1o be considered by the prize judges.
The prizes will be awarded during a plenary session of the 1992 Symposium and the winners
will be cited in the Abstract Book. This prize was created by a group of spectroscopists
who, as graduate students, benefited from the emphasis on graduate student participation,
which has been a unique characteristic of the Symposium on Molecular Spectroscopy. To
make a tax-deductible donation towards the future of the prize, please send acheck, payable
to The Ohio State University, to Terry A. Miller, Department of Chemistry, 120 W. 18th
Ave., The Ohio State University, Columbus, Ohio 43210. The award will be administrated
in 1991 by a Prize Committee consisting of Robert W. Field, Chair, M.I.T; John Muenter,
Rochester; David Pratt, Pittsburgh; and Trevor Sears, Brookhaven. Any questions or
suggestions about the Prize should be addressed to the Committee. Anyone (especially
postdocs) willing to serve as amember of apanel of approximately 10 judges should contact
Robert
Field.
Is11 41 *l 41 1
SI 01 SI
41Ii
a8I
Sa
s:
41
FRIDAY, JUNE 21, 1991 -- 8:30 A.M.
Chair:
FBI.
C. WELDON MATHEWS, The Ohio State University, Columbus, Ohio.

SUGGESTED GROUND STATE FREQUENCY AND BOND ENERGY FOR NiF .......................
15 min.(8:30)
T. C. DEVORE, Department of Chemistry, James Madison University,

Harrisonburg, Virginia, 22807; M. MCQUAID, and J. L. GOLE, School
of Physics, Georgia Institute of Technology, Atlanta, Georgia,
30332.
FB2.
LASER SPECTROSCOPY OF VIBRATIONALLY-EXCITED RYDBERG STATES OF H3 ."

.. ... . . . . . . .
15 m in .(8 :4 7 )
L. J. LEMBO, TRW, 1 Space Park, Redondo Beach, California, 90278;

H. HELM, and D. L. HUESTIS, Molecular Physics Laboratory, SRI
International, Menlo Park, California, 94025.
FB3,
INFRARED LASER SPECTROSCOPY OF THE C2H RADICAL ................................. 15 min.(9:04)

Y-B. YAN and T. AMANO, Herzberg Institute of Astrophysics, National
Research Council, Ottawa, Ontario KIA OR6, Canada.
FB4.
STIMULATED EMISSION PUMPING SPECTROSCOPY OF JET COOLED NCO ..................... 15 min.(9:21)

F. J. NORTHRUP, TREVOR J. SEARS, and MING WU, Department of Chemistry,
Brookhaven National Laboratory, Upton, New York, 11973.
FB5.
INFRARED FLASH KINETIC SPECTROSCOPY OF THE KETENYL RADICAL ..................... 15 min,(9:38)

KENNETH G. UNFRIED, GHAHAM P. GLASS, and R. F. CURL, Department of
Chemistry, Rice University, Houston, Texas, 77251.
FB6.
INFRARED DIODE LASER ABSORPTION SPECTROSCOPY OF HOCO ...........................
15 min.(9:55)
WAFAA M. FAWZY and TREVOR J. SEARS, Department of Chemistry. Brookhaven

National Laboratory, Upton, New York, 11973.
FB7.
DIRECT ABSORPTION SPECTROSCOPY OF CARBON CLUSTERS IN THE VISIBLE REGION ........ 15 min.(1O:12)
F. SCAPPINI, Istituto di Spettroscopia Molecolare del CNR, 40126
Bologna, Italy; W-B. YAN, and T. AMANO, Herzberg Institute of
Astrophysics, National Research Council, Ottawa, Ontario KIA OR6,
Canada.
Intermission
FB8.
STARK SPECTROSCOPY OF
13
CD3 0H AND CH30D WITH THE HCN LASER .....................
15 rin.(I0:40)
G. R. SUDHAKARAN, Department of Physics, State University of New York

at Oswego, Oswego, New York, 13126; R. M. LEES, Department of Physics,
University of New Brunswick, Fredericton. New Brunswick E3B 5A3,
Canada; R. L. BHAITACHARJEE, Department of Chemistry, University of
Rochester, Rochester, New York, 14627; and T. MUKHOPADHYAY,
Center for Advanced Technology, Rajendranagar, Indore 452012,
India.
FB9.
THE JET-COOLED FLUORESCENCE EXCITATION SPECTRUM AND RING-BENDING POTEJTIAL

ENERGY FUNCTION AND CONFORMATION OF 2-CYCLOPENTEN-1-ONE IN THE S1 (n,7r )
ELECTRONIC EXCITED STATE .......................................................
C. M. CHEATHAM and JAAN LAANE, Department of Chemistry,
FBIO.
7
15 min.(10:5 )
Texas A&M
DESIGN AND OPERATION OF A SUPERSONIC JET AND LASER-INDUCED FLUORESCENCE

EXCITATION APPARATUS FOR ANALYSIS OF VIBRATIONAL LEVELS IN ELECTRONIC
EXCITED STATES ................................................................. 15 min.(II:14)
M. CHEATHAM, J. ZHANG, M. HUANG, N. MEINANDER, M. B. KELLY, P. SAGEAR,
and J. LAANE, Department of Chemistry, Texas A&M University, College
Station, Texas, 77843..
42
FB11.
LASER-INDUCED FLUORESCENCE SPECTROSCOPY OF THE INERT GAS MOLECULAR

RADICAL VAN DER WAALS COMPLEXES X-CdCH 3(X . He, Ne, Ar, Kr, AND Xe ............. 15 min.(11:31)
ANDREW M. ELLIS, ERIC S. J. ROBLES, and TERRY A. MILLER, Laser Spectroscopy
Facility, Department of Chemistry, The Ohio State University, Columbus,
Ohio, 43210.
FB12. HIGH RESOLUTION SPECTROSCOPY OF BENZYL AND RELATED RADICALS .................... 10 min.(11:48)
TAI-YUAN DAVID LIN, TIMOTHY M. CERNY, JAMES M. WILLIAMSON, and TERRY A.
MILLER, laser Spectroscopy Facility, Department of Chemistry, The Ohio
FB13.
DETERMINATION OF VIBRONIC DEGENERACY LIFTING AND JAHN-TELLER DISTORTION IN

ASYMMETRICALLY DEUTERATED CYCLOPENTADIENYL RADICALS BY HIGH RESOLUTION
LASER SPECTROSCOPY .................................................... 15 min.(12:00)
LIAN YU, DAVID W. CULLIN, .7AJiES M. WILLIAMSON, and TERRY A MILLER,
Laser Spectroscopy Facilicy, Department of Chemistry, The Ohio State
University, Columbus, Ohio, 4",!n
FB14.
ROTATIONALLY RESOLVED LASER INDUCED FLUORESCENCE SPECTROSCOPY OF FREE RADICALINERT GAS COMPLEXES: C5H5 .. .He, C5H5 ..He2 , C5H5 .. Ne AND CH3-C5H4 He2 ...... 15 min.(12:17)
LIAN YU, JAMES M. WILLIAMSON, DAVID W. CULLIN, and TERRY A. MILLER,
Laser Spectroscopy Facility, Department of Chemistry, The Ohio State
University, Columbus, Ohio, 43210,
43
FRIDAY, JUNE 21, 1991 -- 8:30 A.M.

Chair:
FC1.
M. C. HEAVEN, Emory University, Atlanta, Georgia.

A VAN DER WAALS COMPLEX STUDY OF THE ORIENTATION DEPENDENCE IN COLLISIONAL
RELAXATION OF GLYOXAL(S1) BY Ar ................................................ 15 min.(8:30)
LUC LAPIERRE an HAI-LUNG DAI, Department of Chemistry, University of
Pennsylvania, Philadelphia, Pennsylvania, 19104-6323.
FC2.
A COMPARISON OF EXPERIMENTAL AND AB INITIO CROSS SECTIONS FOR ROTATIONALLY

AND VIBRATIONALLY INELASTIC SCATTERING FROM S1 GLYOXAL IN COLLISIONS WITH He...15 min.(8:47)
K. W. BUTZ, Department of Chemistry, School of Science, Griffith
University, Nathan QLD 4111, Australia; H. DU, Chemistry Division,
Argonne National Laboratory, 9700 S. Case Ave., Argonne, Illinois,
60439; B. D. GILBERT, C. S. PARMENTER, Department of Chemistry,
Indiana University, B.omington, Indiana, 47405; and D. KRAJNOVICH,
IBM Almaden Research Center, 650 Harry Road, San Jose, California,
95120.
FC3.
PHOTOLYSIS OF CH3COOD IN THE FIRST
(n,w*) BAND ................................ 10 min.(9:04)
D. R. PETERMAN and J. A. GUEST, Department of Chemistry, University of

Cincinnati, Cincinnati, Ohio, 45221-0172.
FC4.
EFFECT OF CLUSTERING ON ELECTRONIC RADIATIONLESS DECAY: THE SUPPRESSION

OF "CHANNEL THREE" IN BENZENE COMPLEXES ........................................ 15 min.(9:16)
M. Y. HAHN, P. Y. CHENG, S. S. JU* and HAI-LUNG DAI, Department of
Chemistry, University of Pennsylvania, Philadelphia, Pennsylvania, 19104.
FCS.
METHYL ROTOR ACCELERATION OF VAN DER WAALS BOND DISSOCIATION. A SPECTROSCOPIC

VIEW ........................................................................... 15 min.(9:33)
Z. Q. ZHAO and C. S. PARMENTER, Department of Chemistry, Indiana
University, Bloomington, Indiana, 47405.
FC6.
TIME RESOLVED MEASUREMENTS OF STATE RESOLVED COLLISIONAL ENERGY TRANSFER IN

THE ELECTRONIC GROUND STATE OF NH3 WITH IR-DOUBLE(TRIPLE)-RESONANCE
SPECTROSCOPY ................................................................... 15 min.(9;50)
B. ABEL, S. L. COY, J. J. KLAASSEN, and 1. I. STEINFELD, Department of
Chemistry, Massachusetts Institute of Technology, Cambridge. Massachusetts,
02139.
Intermission
FC7.
TRANSLATIONAL ENERGY STUDY OF CH3 PHOTOFRAGMENTS RESULTING FROM 266-NM

EXCITATION OF ACETONE .......................................................... 15 min.(10:20)
L. D. WAITS, R. J. HORWITZ, and J. A. GUEST, Department of Chemistry,
University of Cincinnati, Cincinnati, Ohio, 45221-0172.
FC8.
VIBRATIONAL RELAXATION OF OZONE IN 03-02 AND 03 -N2 GAS MIXTURES FROM INFRARED
DOUBLE-RESONANCE MEASUREMENTS .................... ............................. 10 min.(10:37)
F. MENARD, L. DOYENNETTE, J. MENARD, and J. M. FLAUD, Laboratoire de
Physique Mol6culaire et Atmospherique, Universit& Pierre et Marie
Curie et CNRS, 75252 Paris Cedex 05, France.
FC9.
INFRARED SPECTROSCOPY OF HIGHLY VIBRATIONALLY EXCITED HOOH, HONO 2 AND

(CH3 )3COO H ..................................................................... 15 min.(1O:49)
P. R. FLEMING, M. LI, and T. R, RIZZO, Department of Chemistry,
University of Rochester, Rochester, New York, 14627.
44
FC1O.
INFRARED-OPTICAL DOUBLE RESONANCE SPECTROSCOPY OF THE (4,1) LOCAL-LOCAL OHI

STRETCH COMBINATION BAND OF HOON ..........................................
15s min.(11:06)
X. LUO and T. R. RIZZO, Department of Chemistry, University of

Rochester, Rochester, New York, 14627.
FCi 1.
CONTRASTING EIGENSTATE BEHAVIOR IN THE METHYL STRETCH REGIONS OF 1-BUTYNE AND

ETHANOL: EVIDENCE FOR CORIOLIS AND/OR CENTRIFUGAL IVR MECHANISMS IN ETHANOL... .15 min.(11:23)
G. A. BETHARDY, J. GO, and D. S. PERRY, Department of Chemistry,
University of Akron, Akron, Ohio, 44325.
FC12 *
ENERGY TRANSFER PROPERTIES OF THE LOWEST EXCITED ELECTRONIC STATE OF GO:

a ..................... Late Paper Added to Abstracts Book................. 15 min.(11:40)
C. A. ROGASKI, J. M. PRICE, and A. M. WODTKE, Department of Chemistry,
University of California, Santa Barbara, California, 93106.
45
MAI
STRATOSPHERIC SPEC'MOSCOFY: UARS AND BEYOND .............. 35mtu.
(UARS - Upper Alawuoqerc ReAch Satellite)
1Jet
Propulsion L borstory, Caliolfenia Institme of Technology,
P"9denA California.
91109
MA2
MILLIME R AND SUBMILMM WAVE SPECTROSCOPY
OF REACTIE SPFECES ............................................. 35 min.
I,
Laboralom de Spectroscopei Heitzknne. Univerutte de
lfe-Fluxises-Ands, CNRS, 59655 Villeneuve d'Ascq, Prance.
MA3
HIH RSSLUTrON
WAVE FOUtRIER TRANVIlkM AND STARK EFFECT STUDIES OP
SMALL NITROGEN4 COMPOUDS
H.SuflTBR
DUmmTR
11M
Xil, OenrMmY
"W
as ombiund with msa r
tec
Wt n te last deadernmuaws Pruuh trasibm eusptlu ,yby two ordes of
proved e rad t in roudNsroltd
baum tcmqum have
magniud Are ow- spetmomer basd o Swk ~f moedlam now obsobee?
After a short introdu"o t thed basic priuniss of microswave Purw tnsorm spectroseM the
advang0s and dliadvlenss or the dlfheet typsor spectromars will be dieuevsed on the bis of
wtka-Abmed-Uqr
ea sloe
aind with lasrume developed by the Kid gras
Asan
eamiple expehuisa stdies of small Imhwe, aitro- and ahlecmonswill be presented and
thi rnuis will be comparsd with te orroqsodirel
Quantum hemists may d dalleged
from qttum demc
alculamc.s
i
t fWr Phyatalishe Came br Chrbden-Atarec-UhlvM0tit
DkH.UuttK AeihMs Chenisalm Pk*
auKiel, Luajiwlrhynblt4, D-2300 K I. I 1. lide RepsIde of Gerrmay
Intermission
COBLENTZ PRUE AND AWARD LECTURE
MA4
CHEMISTRY AND SPECIROSCOPY AT MATERALS INTERFACES: WHAT WE KNOW
AND KNOW NOT. P.W.BOHN
An important problem in modem mterials chemistry involves the structure andorder of
molecules at interfaces between materials of differing composition. These systems compise an
ist, since the ar typically only a
especially challenging problem to the molecular
n y lMge influence on the proparies of the
small number of molecules exerting an i
structure, the concept of order is far differen than it is in macroscopic systems, and the interface
may be buried and not available for direct exaunation.
These problems have been attacked in our luxuramory by exploting the special properties of
integrated optical structures and coupling them to a variety of diffemt spectroscopic probes.
Orientations of molecules at dielectric surfacescan be obtained from careful measuements of linear
dichroic ratios excited by high-order eigenmodes in Ti:Zn glass wavegides. These measurements
have been applied while perturbing monolayers with various external feces and have taught us a
great deal about the response of two~imensional molecular systems to these perturbations. Raman
scattering from monolayers of molecules at dielectric surfaces has been achieved in composite
systems comprised of layered oblate noble metal ellipsoids and sputtered oxides. These
experiments have taught us a great deal about intermolecular interactions and their response to
external perturbations. A new set of measuments is using fluorce anisotropy in these
monolayer systems to characterize the distribution of orientations obtained. F'mally by paying
careful attention to the electric field amplitude distributions in integrated optical structures, it has
even been possible to perform optical depth profiling experiments.
Despite the successes achieved through the use of integrated optical structures, a number of
very challenging and important problem remain to be solved. For example, much of what is
currently known about the interaction of light and molecules on surfaces rests on the use of a
macroscopic description. A microscopi description of the local field present at an interface is a
necessity to obtain relaible absolute measurements of structum In addition we ar still lacking a
probe which has the poier of nmr for determining intermolecular interactions at interfaces. Thus,
while much has been learned, thre remains much to do.
Addess. Department of Chemistry and Beckman Institute, University of Illinois at UrbanaChampaign, 1209 W. California SL, Urbana, Illinois 61801
46
ME1 (1:30)
THE INFRARED SPECTRUM OF Ar-HCCH REVISITED
T. A. Hu, Ling Hong Sun, and L S. Muenter
The infrared spectrum of the argon-acetylene van der Waals complex has been re-investigated in the three micron
wavelength region. Two bands, corresponding to the v 3 and v 2 +v4+v 5 Fermi diad of the monomer, have been recorded.
The infrared data were combined with recently published ground state microwave data in a least squares analysis using
the Watson S reduction of the asymmetric top Hamiltonian. Some general features of the rotational constants obtained
include: very large, positive inertial defects; a large decrease in A on going from the ground to the excited vibrational
states; and inverted K=2 asymmetry doublets in the excited states. This last feature, where the J2j3- energy levels lie
above the J2J-2 levels, is caused by d2 = -0.18 MHz. AD of these features are related to large amplitude motions, which
are being analyzed in a dynamic model which couples internal rotation of the HCCH monomer with the overall rotation
of the complex.
Address of Hu. Sun. and Muenter: Dept. of Chemistry, University of Rochester, Rochester, N.Y., 14627.
ME2 (1:47)
THE DIPOLE MOMENT OF C0 2 -CO
Ratan Bhattacharjee, Michael Szafranski, and 1.Muenter
Dipole moment measurements for a number of van der Waals complexes made up of non-polar constituents have
been made, giving results ranging from 0.03 D to 0.5 D. However, the signs of these induced dipole moments have not
been determined. The sign of the induced dipole moment can be determined for a complex which contains a monomer
having a small dipole moment of known sign. Complexes containing a non-polar molecule and carbon monoxide provide
the means to study induced moments with relatively few effects from internal motions. The dipole moment of C0 2 -CO
has been obtained from radio frequency transitions measured using molecular beam electric resonance spectroscopy.
A 20 v/cm electric field is sufficient to produce a I MHz Stark shift in the 2 2o - 221 transition. The dipole moment
from these measurements is A-0.2493 D. Combining this result with the CO moment of us-0.I0 9 8 gives an induced
moment in the C0 2 -CO complex of 0.1395 D. The orientation of the induced moment is in the sam. direction as that
of the CO moment, which makes the CO 2 monomer positive relative to the CO monomer. Calculations using a
distributed polarizability model are currently in progress.
Address of Bhattacharee. Szafranski. and Muenter: Dept. of Chemistry, University of Rochester, Rochester, N.Y. 14627.
ME3 (1:59)
DISSOCIATION OF SMALL METHANOL CLUSTERS AFTER EXCITATION OF THE O-H STRETCH
VIBRATION AT 2.7g.
A. KULCKE, F. HUISKEN, C. LAUSH. AND J. M. LISY
Molecular beam depletion spectroscopy has been utilized to study the 0-H stretching vibrations in
methanol dimer. A Nd:YAG laser pumped optical parametric oscillator has provided tunable infrared
radiation in the 2.7g range to dissociate methanol dimer without contamination from larger clusters. Two
absorptions have been observed at 3574.4 and 3684.1 cm- 1. The lower frequency band represents a red
shift of 106.6 crI from the monomer absorption and can be assigned to the excitation of the proton donor
O-H stretch in the hydrogen bonded dimer. Measurement of the integrated absorption cross-section
indicates a substantial enhancement in the proton donor relative to the monomer value.
Address of Kulcke and Huisken: Max-Planck-Institut ftir Strtmungsforschung, Bunsenstrasse 10,
D-3400 Gottingen, FRG.
Address of Laush and Lisy: Department of Chemistry, University of Illinois, Urbana, Illinois 61801.
41
ME4 (2:16)
SPECTROSCOPY AND RELAXATION OF lr-,A CLUSTERS: GEMINATE
RECOMBINATION WITHIN SMALL GAS PHASE CLUSTERS.
J. Tellinghuisen, Liul X. Zheng, and M. C. Heaven
Small 12-Ar, clusters were generated by supersonic expansion
of 12IAr mixtures. Pulsed 193nm excitation was used to excite the
Ion-pair states of 12within the clusters. Upon excitation, the
clusters emitted a broad band centered around 400nm. This feature
was assigned to the D-A' transition of 12-Arn . Interaction with the
Ar "cage" red-shifted the transition by more than 4000cm-1 from the
gas phase position. The metastability of 12(A') within the clusters
was demonstrated by using a pulsed dye laser to rexcie the D'-A'
trarisition. Intense LIF spectra were obtained 10ps after the 193nm
pulse.
532nm excitation was used to photolyse 1lwithin the clusters.
12(A'),formed by geminate recombination, was detected by laser
excitation of the D'-A' transition. Both clustered and free 12(A')
were observed. These results and qualitative models of the
dynamical processes will be presented,
Address of Tellinghuisen: Department of Chemistry, Vanderbuilt
University, Nashville, TN 37235.
Address of FeL Zheng. and Heaven: Department of Chemistry, Emory
University, Atlanta GA 30322.
MES (2:33)
SPECTROSCOPY AND PREDISSOCIATION DYNAMICS OF C0VD-Ne A 2Z+,
S. Fei, X.Zheng, Y.Lin, and
. Heaven
We have previously reported the observation and analysis of

several bands belonging to the OHID-Ne A - X systems1 . These
were all associated with the 0 - 0 transitions of OH or OD. More
recently, bands associated with the 1 - 0 and 2 - I transitions have
been observed. Preliminary analyses of these data indicato that the
OH/D-Ne interaction is weakly perturbed by vibrational excitation of
the O-H/D stretch.
Wavelength-resolved fluorescence spectra show that
OH/D(A, v - 1)-Ne complexes undergo vibrational predissociation.
Most of the bands involving excitation of the -Ne stretching motion
dissociated to leave the OH/D fragments in specific rotational
states (N' - 12 for OH; N' - 15 for OD). Time-resolved measurements
yielded vibrational predissociation rates in the range of
2-7x10 5 s-1 Lifetime measurements for OH(A, v'=2)-Ne indicate
that electronic predissociation of OH is inhibited by the presence of
the Ne atom.
Analyses of the spectroscopic and kinetic data will be
presented. Correlations between the predissociations of the
complexes and the relaxation dynamics of OH/D(A) isolated in 3olid
Ne will be discussed.
1. Y. Lin, S K. Kulkarni, and M. C. Heaven, J. Phys. Chem. 94, 1720
(1990).
Address of Fai. Zheng. Lin. and Heaven: Department of Chemistry,
Emory University, Atlanta, GA 30322.
4.
ME6 (2:50)
MICROWAVE AND INFARED SPECTFA OF C1 H -- HCCH
G,
F. J., LOVAS, R. D. SUENRAM, J. Z. GILLIES, AND C. W. GILLIES
Microwave spectra of ClHi
-- HCCH,
C2 H4--DCCH, C2 H4 -- DCCD, D2 C=H--HCCH, and trans-
DCIHD--HGCH have been recorded using a pulsed-nozzle Fourier-transform microwave

spectrometer. An a-type, AK, - 0 spectrum is observed, with a nmber of transitions being
split into doublets due to tunneling. For the normal isotopic species we find A 25981(33) 4Hz, A+C - 3474.2560(13) Mgz, and B-C * 89.45(18) M!Iz. The complex is shown to
have a C., structure in which the HCCH unit hydrogen bonds to the ethylene n cloud, with
the HCCH axis normal to the plane of the ethylene. The hydrogen-bond length is found to
be 2.78 A. Centrifugal-distortion analysis yields a weak-bond stretching force constant
of 0.025 mdyn/A, corresponding to a stretching frequency of 56 cm- 1 . Stark effect
measurements determine the electric dipole moment of the complex to be 0.2654(6) D. An
infrared spectrum of the asymmetric acetylenic C-H stretch in the complex has also been
measured using an color-center laser optothermal spectrometer. The rotational lines are
predissociation broadened, preventing the resolution of K structure. The Q-branch for the
band overlaps the Q-branch for the equivalent band in the acetylene dimer,
Address of Fraser. Lovas. and Suenram: Molecular Physics Division, National Institute of
Standards and Technology, Gaithersburg, MD
20899,
Address of J. Z. Gillies: Department of Chemistry, Sion& College, Loudonville, NY
12221.
Address of C. W. Gillies: Department of Chemistry, Rensselaer Polytechnic Institute,

Troy, NY 12180.
Intermission
ME7 (3:20)
OPTHOTHERMAL-DETECTED MICROWAVE-SIDEBAND C02 -IASER SPECTROSCOPY OF NCH-NH 3
G. T. FRSER, A. S. PINE, W. A. KREINER*, AND R. D. SUENRAK
A microwave-sideband CO2 laser is used together with an electric-resonance
optothermal spectrometer to measure the infrared spectrum of the NH3 umbrella vibration in
NCH-NH3 at a resolution of -3 MHz. The infrared radiation is produced by mixing Lamb-dipstabilized CO2 laser radiation with synthesizer-derived microwave radiation in a CdTebuffered GaAs stripline electrooptic waveguide modulator. For NCH-NH 3 , a symmetric top
spectrum is observed with a band origin at 1041.7 cm -1 , blue-shifted -91.8 cm -1 from the
hypothetical inversion-free P2 band origin of free NH3 , which indicates a decrease in the
van der Weals zero-point binding energy, Do, for the excited state. The observed AB of
-14,3 MHz,, implying a hydrogen-bond extension, is consistent with this blue shift. The
vibrationally excited complex does not predissociate within the -1 ms transit time
between the laser excitation region and the bolometer detector, implying that Do is
greater than the laser frequency,. -1042 cm -1 .
Address of Fraser. Pine. and Suenram: Molecular Physics Division, National Institute of
Standards and Technology, Gaithersburg, MD 20899.
*Guest Researcher at NIST.
Permanent address: Abteilung fur Physikalische Chemie,
Universitat Ulm, Oberer Eselsberg,, D-7900 Ulm, West Germany.
49
MES (3:37)
MICROWAVE AND SUBNILLIMETER SPECTROSCOPY OF Ar-NH, STATES CORRELATING WITH
Ar + NH, (J=1, Iklg1)
E. ZWART, H., LINNARTZ, W. LEO MEERTS, G. T.FRASE, D. D, NELSON, JR., AND W. KEMPERER
Molecular-beam electric-resonance, electric-resonance optothermal, pulsed-nozzle
Fourier-transform, and submillimeter absorption spectroscopy have been used to measure the
microwave and subillimeter spectra of Ar-NH3 for the two Z and two 11states correlating
asymptotically with Ar + NH3(J=I, Ik-l). For a number of the transitions 14Nquadrupole
hyperfine structure has been resolved and relative intensity measurements have been made.
The two E states are found to lie below the two V states and are separated by
approximately the inversion splitting of free NH3. For the 11states the NH3 inversion
tunneling is nearly quenched, being only weakly allowed through Coriolis interactions with
the nearby E states. The strong Coriolis interactions also give rise to a "pureinversion" K-O type Q-branch with a band origin at . 22.7 GHz. All the above are
interpreted using a model internal-rotation inversion Hamiltonian, leading to detailed
information about the anisotropy of the intermolecular potential.
Address of Zvart. Linnartz. and Mearts:, Fysisch Laboratorium, University of Nijmegen,

Toernooiveld, 6525 ED Nijmegen, The Netherlands.
Address of Fraser: Molecular Physics Division, National Institute of Standards and
Technology, Gaithersburg, MD 20899,
Address of Nelson:. Aerodyne Research Corporation, 45 Manning Road, Billerica, MA
Address of Klemoerer:
Department of Chemistry, Harvard University, Cambridge, MA 02130,
ME9 (3:54)
MICROWAVE AND TUNABLE FAR-NDRARED LASER SPECTROSCOPY OF
AMMONIA-WATER DIMER
PAZIkm= R.E. Bumgaier, S. Suzuki,P.O.Green, and O.A. Blake
Microwave and far-infared spectra of the HN-HOH dimer were recotde from 36 to
86 GHz and from 520 to 8W 0Hz In a plinr supersonic jet The microwave dam
extended the previous K=O manifold measurements of Herbine and Dyke [1]to higher
frequency and also provided a complimentary set of ground state transitions in the KaI
manifold. The far-infrarid data contained 2 sets of 3 bands, oe set shifted from the
other by an approximately constant 113 MHz splitting. The bands wen assiped to
Im',K'> +-Im",K"> transitions 10,l>3--10.0>, Ill,0>'4-I,+l>, and
ktl1,2>+-41,1>, where m is the NH3 internal rotation quantum number. The 113
MHz splitting arises from the in-plane water tunnelling motion. From these data were
obtained rotational constants and stnrcturl parameters. Non-linear leoast-squares fits to
an intm rotor Hamiltonian also provided a limit on the height of the barrier to rotation for the NH, monomer.
(I]P. Herbine and T.R. Dyke, J. Chem. Phys. 83, 3768 (1985).
Address: Department of Geology and Planetary Sciences 170-25, California Institute
of Technology, Pasadena. CA 91125.
H
H
01821.
H-0O
ammonia-water dimer
50
MEIO (4:11)
THE MICROWAVE SPECTRUM OF BENZENESO2: A NEARLY FREE WhRNAL ROTOR
A. TALEB-BENDIAB. K. W. HILLIG 11, AND R. L. KUCZKOWSKI
The ground internal rotation state (m = 0) microwave spectrum of benzeneeS02 has
been reported previously [1], It was shown that the spectrum is characteristic of an
asymmetric top and displays a- and c-type transitions. It was also pointed out that
numerous additional transitions occurred in the microwave spectrum of this complex.
Using the Principal Axis Method (PAM) internal rotation Hamiltonian, the m = 0 state
transitions and the "additional" transitions have been assigned. The existence of a rich
spectrum for benzene*S02 is due to the internal rotation of benzene about its C6 axis with a
6-fold potential barrier. The barrier height, V6, is 0.3 cm- 1 . Transitions arising from
internal rotation states as high as m = +5 were seen with our FTMW spectrometer. The
internal rotation microwave spectrum of benzene-d6.S02 was also assigned. Further
information on the magnitude of the tilt angle of the benzene plane and the tilt angle of the
C2 axis of S02 with respect to the line joining their centers of mass was obtained.
1
A. M. Andrews, M. S. LaBarge, A. Taleb-Bendiab, K. W. Hillig II and R. L. Kuczkowski,

TF5, 45th Symposium on Molecular Spectroscopy, Ohio State University (1989). See also:
Chem. Phys. Lett. 1.. 559 (1989).
Address: Department of Chemistry, University of Michigan, 930 N. University Ave., Ann

Arbor, Michigan 48109. U.S.A.
ME11 (4:28)
THE MICROWAVE SPECTRUM OF TOLUENE*SO2: A LOW BARRIER INTERNAL ROTOR
A. TALEB.BENDIAB, K. W. 1,LLIG II, ANMT) R. L. KUCZKOWSKI
The mirrowave spectrum of toluene*SO2 has been observed using the FTMW
technique. The spectrum displays a-, b- and c-type transitions. The transitions occur as
doublets arising from the internal rotation of the methyl group. The transitions were fit
using the Principal Axis Method (PAM) internal rotation Hamiltonian with a 3-fold
symmetry potential barrier. The barrier height, V 3, is 85 cm- 1. The internal rotation
spectra of toluene-CD30SO2 and toluene-dg*S02 were also assigned. For structural purposes
the m = 0 transitions of toluene.S 1 802 and tolueneeS1601O were measured. Toluene*SO2 has
no plane plane of symmetry in its equilibrium geometry. The toluene and S02 planes are
approximately parallel; the distance, Rcm, joining their centers of mass is 3.37 A. The dipole
moment of the complex is 1.87 D.
Arbor, Michigan 48109, U.S.A.
51
ME12 (4:45)
VIBRATIONAL AND ROTATIONAL PROPENSITY RULES FOR THE VIBRATIONAL
PREDISSOCIATION OF Ar-CO2
l.J. BOHAC, MARK R. MARSHALL, AND R.E. MILLER
Vibrational predissociation in Ar-CO 2 has been studied at the stateto-state level in order to determine both the vibrational and rotational
propensity rules associated with this process. The technique used in this
study involves the direct measurement of the angular distribution of the
photofragments using an apparatus based on the optothermal technique.
Dissociation is found to proceed via the highest available photofragment
vibrational channel. An interesting even/odd rotational propensity is
observed, which is consistent with the results of collisionally based
calculations for this system.
The dissociation energy is also determined from these experiments, and
combined with the results already available in the literature, is used to
refiue previously reported two dimensional 'r-CO potential energy
surfaces. The adjusted potentials which differ from the previous ones
primarily in the steepness of the surface with respect to angular
displacements from equilibrium, are used to predict the van der Waal&
stretching frequency and the energy of other excited vibrational states.
Address of Bohac. Marshall and Miller: Department of Chemistry, University
of North Carolina, Chapel Hill, NC 27599.
Permanent Address of Marshall: Department of Chemistry, Amherst College,
Amherst, MA 01002.
ME13 (5:02)
PERTURBATION$ IN THE 3p VIBRATIONAL SPECTRUM OF THE ACITYLENE-CARBON
MONOXIDE VAN DER VAALS MOLECULE, HCCI-CO
MARK D. MARSHALL, 3.S. MUENTER, AND R.E. MILLER
In the analysis of the 3p vibration-rotation spectrum of HCCH- 12 C 9 ,
several lines showed the effects of a perturbation to the upper state.q
These included shifts from the expected transition frequency and the
appearance of extra, weak features in the spectrum. This pejturbation has
been found to persist in the analogous spectrum of the HCCH- CO isotopomer
suggesting that a combined analysis of the two isotopic species may shed
additional light on the nature of the perturbing state or states.
The original spectrum of HCCH- 12CO has been re-recorded with greater
resolution and additional sensitivity. This has allowed a more precise
measurement of the additional, weak, perturbation-induced lines in the
spectrum.
In addition the spectrum of HCCH- 13 CO has confirmed the previously
proposed linear, carbon-bonded structure for the molecule.
1.
M.D. Marshall, D.C. Prichard, and J.S. Muenter, J. Chem. Phys.

90, 6049 (1989).
Address of Marshall and Miller: Department of Chemistry, University of

North Carolina, Chapel Hill, NC 27599.
Address of Muenter: Department of Chemistry, University of Rochester,
Rochester, NY 14627.
Permanent Address of Marshall: Department of Chemistry, Amherst College,
Amherst, MA 01002.
Time required: 15 minutes
Session in which paper is recommended for presentation: (9) Molecular beam
52
MF1 (1:30)
SPECTRUM OF THE Y1 BAND OF CYANURIC FLUORIDE
PE.EFLMING AND C.W. MATHEWS

The rotationally resolved spectrum of the v,, band of cyanuric fluoride (out-of-plane ring bending)' which
is centered near 820 cma , was obtained using a Bruker IFS 120HR Fourier Transform spectrometer. The parallel
band shows well defined P, Q and R branches and only a very slight degradation to longer wavelengths.
Preliminary data at a resolution of 0.01 cmi" yields a lower state rotational constant of B" = 0.0656 cml based
on 116 assigned lines. The K structure is not resolved, however each rotational line shows vibrational satellites
consistent with combination bands overlapping the fundamental as has been suggested in the rotational Raman
spectrum2. Further analysis of the fundamental and combination bands will be presented.
J.E. Griffiths and D. E. Irish, Can. J.Phys., Q 690 (1964).
J. Schlupf and A. Weber, 3. Mol. Spectrosc., it 10 (1975).
Add= Laser Spectroscopy Facility, Department of Chemistry, The Ohio State University, Columbus, Ohio
43210
MF2 (1:42)
THE BENDING STATES ASSOCIATED WITH THE EXCITED STRETCHING
STATES ij, Y3, 2U AND '2
+&tOF HCNO
B.P WINNEWISSER,
.WINNEWISS
AND S.ALBERT
The region 2000-3600 cm- 1 in the spectrum of the parent Isotopic species of HCNO has ben measured with the Braker
IFS 120 HR at Doppler resolution. In addition to the fundamental bands in this region, the spectrum shows a large
number of hot bands and combination and difference bands Involving the bending modes v4 and it only a few of which
were observed in earlier work '.
The line positions have been analysed, giving information on the bending manifolds in the excited stretching da,
which in tarn extend our understanding of the interaction between the stretching and beading modes. The interpretation
of the line position data is consistent with the intensities observed for the combination and difference bands. With the
precision of the spectra we have now obtained, It can be seen that nearly every band identified In this region is at least
slightly perturbed. The most important perturbations will be discussed.
J1.P.V .iewkaw,J. NJ/M.Sp1 -c-.4a,1I7S6 (1971); E.L.FPotti sad K.NuAai ItiRaoJ. N.J. Spun .Iac51,97-10
E.L. Ihmtti,Dwvh, ehfm. TI. Ohio Stat. Umi.eimty, (1974).
Address of B.P. Winnewisser, M.Winnewisser and S. Albert:.

Justus-Liebig-Universit.t, D-6300 Giesen, Germany.
Physikalisch-Chemisches Institut,
(174);
53
MF3 (1:59)
ROVIBRATIONAL ANALYSIS OF THE HIGH RESOLUTION FT-IR SPECTRA OF THE
CfN STRETCHING BANDS P1 AND & OF ISOCYANOGEN, CNCN
F. STROH AND X. WINNEWISSER
Since our last report' on the high resolution rotational spectrum of isocyanogon, CNCN, we completed measurements
of the high resolution FT-IR spectrum of this species between 150cm - 1 sad 2400cm - 1 using the Bruker IFS 120 HR.
The CaN stretching bud systems P1 and v2 centered arond 2302.0cm "1 and 2059.7cm- 1 , respectively, were
observed with an unapodied resolution of 0.003cm - 1 which is just below the Doppler lUnewidth. We obtained signal
to noise ratios of up to 300 and 450 for the lines of the fundamental bands P, and Y2,respectively. This made possible
the assignment of hot band transitions in both band systems originating from the states with up to 3 quanta of the
cia-beading mode vs, the singly excited trana beading mode v, and the combination state (V4o) = (11). Up to now we
have assigned around 2500 lines In the two band system . In the case of the it fundamental band we expect to identify
1
the transitions of the 3C isotopomers in natural abundance.
We also have uigned around 1000 transitions in the bands due to the trans and do bending moda vs and v&located
at 463.5cm- 1 and 194.8cm - 1 , respectively. This will allow the determination of the vibrational energy level diagram
for the bending states starting from the ground state and the corresponding beading stacks associated with iq and ft.
Adjusted spectroscopic constants of an effective hanilitonina will be presented.
1M.C.L. Gery, F.Stwub &adM.Winsewiss, J. Mal. Spwbroae.
140,141-161 (i990).
Addrms of F. Stroh and M. WinnewiM*a:
Physlkallach-Chemisches hstitut, Justus-Liebig-Unlveratlt,
D-6300 Giessen, Germany.
MF4 (2:16)
OBSERVATION OF DYNAMIC STARK SPLITTING IN INFRARED-INFRARED DOUBLE
RESONANCE IN METHYL FLUORIDE
Quan Song and R. H. Schwendeman
Dynamic Stark splitting (Rabi splitting) has been observed in the P(5,3) transition in the
2
+.- P3 band of iSCHsF while pumping the R(4,3) transition in the P3 band with 1-5 W of
infrared power from a 9P(32) "C0 2 laser. The splitting was observed L,, scanning the probe
transition by means of an infrared microwave sideband laser of the Magerl design. 1 The lineshape
of the double resonance effect has been fit to good accuracy by means of a least -squares fitting program that solves the density matrix equations for a three-level system followed by integration over
the molecular velocity and summation over the spatially-degenerate m states. The effects on the
lineshape of changes in pressure and pumping power, of non-parallel pump and probe beams, and
of frequency jitter in either of the lasers will be described. A corresponding splitting has also been
observed in the Q(12,9) and R(12,9) transitions in the 2v '- P3 band of "CH3F while pumping
the R(11,9) transition in the v3 band with the 9P(22) '2CsO 2 laser. No splitting was observed in
the R(12,2) transition in the hot band of this molecule while pumping the Q(12,2) transition in the
fundamental band with the 9P(20) "2C1602 laser. The theoretical reason for the lack of splitting
in this double-resonance combination will be discussed The R(4,3) transition in the v3 band of
'5 CHSF has been simultaneously pumped and probed in a two-level double-resonance experiment
and the resulting spectrum has been used to obtain a precise value for the offset of the frequency
2
of this transition from the 9P(32) C "0
laser.
(G.Magerl, W. Schupita, and E. Bonek, IEEE J. Quantum Electron.

QE-18, 1214-1220 (1982).
Address of Song and Schwendeman: Department of Chemistry, Michigan State University, East
Lansing, MI 48824.
54
MF5 (2:33)
FOREIGN GAS EFFECTS ON COLLISIONAL ENERGY TRANSFER IN METHYL FLUORIDE
OBSERVED BY FOUR-LEVEL INFRARED-INFRARED DOUBLE RESONANCE
Quan Song and R. H. Schwendeman
13
12
Collisional energy transfer in samples containing 2 mTorr of CH3F or CH 3 F in much higher
12
concentrations of foreign gases such as 13CHF or CH 3 F, H2, He, Ar, or Xe have been studied
by the method of four-level infrared-infrared double resonance. In each case a transition in the
Y3 fundamental band was pumped by a CO2 laser coincidence and the lineshapes of a variety of
transitions in the P3 fundamental band and the 2P3 +- v3 hot band were recorded by scanning an
1
infrared microwave sideband laser of the Magerl design. With methyl fluoride, H2 , or He as the
foreign gas at relatively low pressure (50 mTorr), the lineshapes of the probed transitions consist
of a narrow spike plus a Gaussian for pump-probe combinations for which Ak = 3n (n = 0 or an3
2
2
3
integer) and only a Gaussian for Ak 6 3n, as has been observed in pure ' CH 3 F and ' CH3 F.
With Ar and especially Xe the lineshapes are almost entirely Gaussian, although the Ak = 3n
transitions are more intense than the Ak # 3n transitions, With high pressures (1 - 12 Torr) of
Ar, the width of the double resonance lineshape is substantially larger than the single resonance
lineshape for the same sample and the center frequency of the double resonance undergoes a shift,
proportional to pressure, to frequencies corresponding to velocity groups with the opposite sign of
the velocity component pumped, The shift in frequency for the double resonance is substantially
greater than the shift for the single resonance in the same sample. Collisional energy transfer from
2
V3 = 1 to v - 1 in ' CH 3F has also been observed in these systems by pumping a transition in the
v3 band and probing a transition in the P3 + v6 - Ps band; no transferred spikes have been seen for
3
this vibrational energy transfer. Collisional energy transfer from v3 = 1 in CHF to v3 = 1 and
2
v= 1 in CH 3 F has also been observed
'G. Magerl, W. Schupita, and E. Bonek, IEEE J. Quantum Electron. QE-18,

1214-1220 (1982).
2
y. Matsuo and R. H. Schwendeman, J. Chem. Phys. 91, 3966-3975 (1989).
3
U. Soin, Q. Song, and R. H. Schwendeman, private communication.
Address of Song and Schwendeman: Department of Chemistry, Michigan State University, East
Lansing, MI 48824.
MF6 (2:50)
POLARIZATION EFFECTS IN INFRARED-INFRARED DOUBLE RESONANCE IN METHYL
FLUORIDE
Unyon Shin and R H. Schwendeman
A variety of polarization phenomena have been observed in three-level and four-level infraredinfrared double-resonance experiments in 13CH 3 F. For each of these experiments, the R(4,3) transition in the v3 band was pumped by the 9P(32) 12 C0 2 laser while a transition in the v3 fundamental
band or the 2v3 e- v3 hot band was recorded by means of an infrared microwave sideband laser of the
Magerl design. For this work, a plane-polarized pump laser beam was converted to circular polarization by passing the beam through a CdTe crystal that was subjected to its quarter-wave electric
field by applying 2.1 kV across the crystal. The polarization of the beam could be switched from
right to left circular polarization by switching the polarity of the field by means of circuit designed
by Martin Rabb at MSU By directing the circularly-polarized beam through a Fresnel rhomb, the
polarization could be switched between horizontal and vertical plane polarization Thus, double resonance by alignment modulation could be observed by detecting a vertically-polarized probe beam
while the pump beam was switched between horizontal and vertical polarization. Similarly, double
resonance by orientation modulation could be observed by detecting a circularly-polarized probe
beam while switching between right and left circular polarization of the pump beam. By detecting
a -ertically polarized probe beam through a polarizer oriented at 451 while switching between right
and left circular polarization of the pump beam, a dispersion lineshape could be observed. The
sign of the dispersion depends on whether the branches of the pump and probe transitions are PP,
PR, RP. or RR. The intensity of the dispersion is very much smaller if either or bothi of the pump
or probe beam is a Q-branch transition The effects of orientation modalat;on havc been observed
in four-level double resonance in which the J values of the pump and probe transitions differ by
as much as five, which demonstrates that the orientation of the angular momentum vector is not
completely randomized by collisions that cause substantial changes in the angular momentum of
the molecules.
i'mvers;ty. East
Address of Shin and Schwendeman. Department of Chemistry, Michigan State
Lansing, MI 48824.
55
Intermission
MF7 (3:20)
TRANS-BEND (TUNNELING)
(HF) 2 AND ISOTOPOMERS
AND OVERALL ROTATION ENERGY LEVELS FOR
V. C. EPA, P. C. GOMEZ, and P. R. BUNKER

The trans-bend and overall rotation energy levels for the dimer (HF) 2 and its isotopomers have
been obtained using a basis set of trans-bend and K-type rotation eigenstates. These basis states were
calculated numerically using a more exact form of the kinetic energy contribution to the potential energy
in the serm-rigid bender Hamiltonian than had been used previously. Use of alternative coordinate axes
systems to improve convergence and accuracy was investigated.
I P. R. Bunker, T. Carrington, Jr., P C. Gomez, M. D. Marshall, M. Kofranek, H. Lischka, and A. Karpfen,
J. Chem. Phys., 91, 5154(1982).
Address of Ena and Bunker: Herzberg Institute of Astrophysics, National Research Council of Canada,
Ottawa, Ontario, Canada KiA 0R6.
Address of Gomez: Departmento de Estructura Atomico-Molecular y Espectroscopia, Universidad Com.
plutense de Madrid, 28040 Madrid, Spain.
MF8 (3:37)
TORSIONAL SPECTRA OF CH3CH 3 AND CD3CD 3:' INTENSITY ANALYSIS
N. MOAZ9N-AHMADL A.R.W. MCKELLAR, J.W.C. JOHNS, AND 1.OZIER
Spectra of gaseous CH3CH3 and CD 3CD 3 have been recorded using a modified Bomem spectrometer.
For CD 3CD3 , the region of the torsional fundamental (208 cm-1) was measured at a resolution of 0.016
cm1 and an absorption path length of 20 m. The gas temperature and pressure were 168 K and 80 Torr,
respectively., In addition, the v 9 fundamental (650 cm"')was studied at very high resolution (0.0014 cm"1)
with a path length of 2 m at a temperature of 133 K and a pressure of 0.6 Tort.
The ground state torsion-rotation parameters were obtained from a combination of (I) a frequency
analysis of 442 lower state combination differences in v 9 band and its associated hot band v9 + V4 - V4 with
(II) a frequency/intensity analysis of the P, Q, and R branches of the torsional fundamental and the Q branch
of the first torsional overtone. The torsional dipole moments p.L
and p!-p.were determined to be 7.41(74)
and - 19.9(2.0) pD, respectively.
p1
Similar measurements and analyses were carried out for CH3CH3. The torsional dipole moments are:
-30.81(3) pD.
= 9.27(93) and p1 - .L=
The experimental values of p, and p, - p, are shown to be in excellent agreement with values
calculated from theoretical expressions. The shape of the torsional bands can be reproduced in detail with
the model used.
Address of Moazzen-Ahmadi:' Department of Physics, University of Lethbridge, Lethbridge, Alberta

T1K 3M4, Canada.
Address of Johns and McKellar: Herzberg Institute of Astrophysics, National Research Council of Canada,
Ottawa, Ontario KIA 0R6, Canada.
Address of Ozier: Department of Physics, University of British Columbia, Vancouver, B.C. V6T 2A6,
Canada.
56
MF9 (3:54)
ROTATIONAL DEPENDENCE OF THE PSEUDO-ROTATION TUNNELING SPLITTING IN PFs
L. H. COUDERT
New very high-resolution data on phosphorous pentafluoridel has prompted a renewed
interest in the effects of the Berry pseudorotation on the energy levels of this molecule.
Although these effects have already been thoroughly investigated by Dalton,2 the interaction
of the tunneling motion with the overall rotation of the molecule has not been examined yet.
In the present paper, the non-rigid energy levels of PF5 are reinvestigated using an
IAN-like treatment. 3 The energy level pattern is first derived and compared with the one
obtained by Dalton.2 The interaction of the overall rotation of the molecule with the
tunneling motion is afterward investigated. This interaction gives rise to a fast rotational
dependence of the tunneling splitting, i.e., a variation of the tunneling pattern with the
two symmetric top rotational quantum numbers J and K. Unexpectedly enough, the parameters
involved in the characterization of this rotational variation are independent on the geometry
of the equilibrium configuration of the molecule and on the intermediate configuration of the
tunneling path, These results will be discussed along with the fine structure expected for
rovibronic transitions.
1H., Prinz, W. A. Kreiner, G. Magerl, N. Rohringer and W.,Schupita, 45th Symposium on
Molecular Spectroscopy, Paper R83, OSU, (1990).
2B. J. Dalton, J. Chem. Phys, 54. 4745-4762 (1991).
3J, T. Hougen, J, Mol. Spectrosc. 114, 395-426 (1985).
A
Laboratoire de Physique Moldculaire et Atmosphdrique, Tour 13, Universit
Marie Curie et CNRS, 4 Place Jussieu, 75252 Paris Cedex 05, France
Pierre et
MF1O (4:11)
ROVIBRATIONAL HAMILTO1IAN FOR TRIATONIC MOLECULE IN RADAU'S COORDINATES
L. H. COUDERT
Nakarewicz' has shown that the rovibrational Hamiltonian of a symtrical triatomic
molecule takes a simple form when expressed in terms of Radau's coordinates r, r, and 8,
very similar to the two valence and bond angle coordinates. This Hamiltonian can be further
simplified if the two coordinates r, and r, are frozen. Taking then a simple model potential
function, the eigenvalues of this simplified Hamiltonian can be determined exactly for each K
value.'
In this paper a trial rovibrational Hamiltonian for triatomic molecules has been derived
starting from the one proposed by Nakarewicz.2 However, 41K> 0 matrix elements arising from
the rotational Hamiltonian were treated rigorously and phenomenological distortion-like
parameters were introduced. The Hamiltonian thereby obtained can account for the rotational
levels up to J - 15 of H2 D in its ground vibrational state 3 with an R.M.S. deviation of
4.9 x 10- 3 cm-1, using 30 parameters., In the first excited vibrational state v2- 1 of the
same molecule, 4 the rotational levels up to J - 9 are reproduced with an R.M.S. deviation of
1.4 x 10- 3 cm-1 , using 22 parameters, These results will be discussed and we hope to be able
to achieve a better understanding of the four-fold clustering.
1J. Makarewicz, J, Phys. B: At. Mol. Phys, 21, 1803-1819 (1988)
2
j. Makarewicz, J. Phys. B: At. Nol. Phys. 21, 3633-3651 (1988).
3
J.-M. Flaud, C. Camy-Peyret and J, P, Naillard, Nol, Phys. 32, 499-521 (1976).
4
C. Camy-Peyret, J.-., Flaud, J. P. Maillard and G. Guelachvili, Mol, Phys. 33, 1641-1650
(1977).
Address: Laboratoire de Physique Moldculaire et Atmosphrique, Tour 13, Universitd Pierre et
Marie Curie et CNRS, 4 Place Jussieu, 75252 Paris Cedex 05, France
57
MF11 (4:28)
VIBRATIONAL SPECTRA, RING-PUCKERING POTENTIAL ENERGY FUNCTION, AND
CONFORMATION OF 1,3-DISILACYCLOPENT-4-ENE
LLOYD F. COLEGROVE and J
1,3-Dilslacyclopent-4-ene has been synthesized and its far-infrared, mid-infrared, and
Raman spectra have been analyzed. From the far-infrared data of the molecule in the
vapor phase, which shows a series of ten bands between 48 and 85 cm*', the ringpuckering potential energy surface was determined to be V(cn ".) = 1.48x10x 4 +
0.30x10 4x2, where x is the ring-puckering coordinate In Angstroms. This shows the
molecule to be planar but to be not nearly as rigid as silacyclopent-2-ene.1 Other
features in the infrared, Raman, and nmr spectra confirm that the interactions between
the silicon atoms and the carbon-carbon double bond, while present, are reduced relative
to sllacyclopent-2-ene.
M. B. Kelly and J. Leane, J. Chem. Phys., 92, 4056 (1988).
Address of authors: Department of Chemistry, Texas A&M University, College Station,

Texas 77843.
MF12 (4:40)
I-TYPE RESONANCE IN THE Y5 BENDING MODE RGION OF C2 E2 AT 141A
W
, W.C. MAGUIRE, J.J. HILLMANN, AND W.E. BLASS
Using interferometric spectra obtained on the McMath Solar Telescope FTS spectrometer
in double pass configuration (0.0025co-I resolution), improved rotation-vibration
molecular parameters of acetylene in the P5 ragion were determined as compared to Refs.
(1). The frequency analysis of one and two quantum hotbands involved the states of Y5 ,
2P5, &4+vb, 3Y5, 2v4+v5, and &J4+2Y5.
The least square fit was based on the nuMe-Leal diagonalization of the hamiltonian
using the Hellman-Feynman theorem which permits the calculation of the effective dipole
moment (2,3). FTS data as well as tunable diode laser spectra recorded at the University
of Tennessee clearly indicate the dominant I-resonance effect upon the hotband
intensities; experimental intensities agree well with the predicted values.
(1) J. Hietanen and J. Kauppinen, Holec. Phys.,42,411 (1981), J. Hietanen,

IHol.Phys.,49,1029 (1983).
(2) R.B. Wattson and L.S. Rothman, J.Hol.Spectr. ,119,83 (1986).
(3) W.F. Rowe and E.B. Wilson, J.Mol.Spectr.,56,163 (1975).
Address of Weber and Blass: Molecular Spectroscopy Laboratory, Department

of Physics and Astronomy, The University of Tennessee, Knoxville,
Tennessee 37996-1200
Address of Maguire and Hillmann
Greenbelt, Mar land 20771
Goddard Space Flight Center, Code 693,
58
MF13 (4:57)
PERPENDICULAR BANDS OF CYCLOPROPANE IN THE 3.5 jumREGION
D,
J. PLIVA, AND A. S. PINE
The spectrum of the cyclopropane molecule was measured in the region 2898.5 to 3157.3 cm
with Doppler-limited resolution using a difference frequency laser spectrometer. Deconvolution was used to further enhance the effective resolution in the main part of the highly perturbed spectrum. The region below -3060 cm contains perpendicular bands, including the v,
fundamental of species E" in close anharmonic resonance with the E" component of the state
U7 +Ug+Ul 4 and with other E' states, and the u2+v band which borrows its intensity from ve via
Fermi resonance. The u2+v9 E" state is also perturbed by anharmonic interactions with additional E' states,
A comprehensive analysis of this complex system of perpendicular bands based on a Hamiltonian model of the main interactions yielded much improved spectroscopic constants for the va
fundamental, for the v2 +v9 combination and for the newly observed uv
7 u+guv,
state, as well as
information on seven tentatively identified perturbing states.
Address of Merdes: Applied Research Laboratory, The Pennsylvania State University, PO Box 30,
State College, Pennsylvania 16804.
Address of Pliva:. Department of Physics, The Pennsylvania State University, University Park,
Pennsylvania 16802.
Address of Pine: Molecular Physics Division, National Institute of Standards and Technology,
Gaithersburg, Maryland 20899.
59
MG1 (1:30)
MATRIX REACTIONS OF BORON ATOMS WITH OXYGEN MOLECULES.
BORON-OXYGEN SPECIES
T. R. Burkholder and L. Andrews
INFRARED SPECTRA OF SEVERAL
Boron atoms from YAG laser ablation of the solid have been codeposited with Ar/O 2
samples on a 12K salt window. The product infrared spectrum was dominated by 3 strong
11B isotopic bands at 1299.3, 1282.9 and 1274.6 cm"1 with 10B counterparts at 1347.6,
1330.7 and 1322.2 cm"1 . Oxygen isotopic substitution (160180 and 1802) confirms the
linear 802 assignment of these strong bands.
A sharp medium intensity band at 1854.7
has appropriate isotopic ratios for 80, which exhibits an 1862 cm"1 gas phase fundamental. A sharp 1931.0 cm"1 band shows isotopic ratios appropriate for another linear BO2
species, correlation with spectra of B02
"1
assignment. A weak 1898.9 cm
in alkali halide lattices confirms this
band grows on annealing and shows isotopic ratios for a
BO stretching mode and isotopic splittings for 2 equivalent B and 0 atoms, which
confirms assignment to 8202.
Weak 2062, 2048 and 2017 cm"1 bands grow markedly on
annealing and show isotope shifts appropriate for a terminal -BO group interacting with
one other oxygen; these bands are assigned to B203 in agreement with the Weltner and
White groups.
The present experiments demonstrate that new boron-containing molecular
species can be formed by matrix reactions of boron atoms and suitable molecules. These
studies show that charged species can also be produced by pulsed laser ablation.
Address of Burkholder and Andrews: Department of Chemistry, University of Virginia,

Charlottesville, VA 22901
MG2 (1:47)
MATRIX REACTIONS OF SULFUR ATOMS AND FLUORINE.
SOLID ARGON.
P. Hassanzadeh and L. Andrews
INFRARED SPECTRA OF SF, SF2 AND SF3 IN
Sulfur vapor diluted with argon was passed through a microwave discharge and
codeposited with argon-fluorine samples onto a CsI hindow at 12K. Variation of fluorine
and sulfur concentrations over a wide range and sulfur-34 isotopic substitution provided
a basis for identification of the SF, SF2 and SF3 transient species. The diatomic SF
radical showed matrix site absorptions at 818.8 and 822.0 cm"1 for
"1
813.1 cm
for
32 19
S F and 809.9 and
34 1 9
S F,. A similar site splitting was also observed for both symmetric
and antisymmetric stretching vibrations of SF2 at 832.5, 829.5 and 805.0, 804.6,
802.1 cm-1 , respectively, The SF3 radical revealed symmetric equatorial and antisymmetric axial stretching vibrations at 843.8 and 681.8 cm"1 , respectively.
Sample
annealing increased weak absorptions due to the higher fluoride species in the series
including SF4 and SF6 '
Address of Hassanzadeh and Andrews:

Department of Chemistry, University of Virginia,
60
MG3 (2:04)
INFRARED SPECTRA OF NEW NITROGEN-SULFUR SPECIES IN ARGON MATRICES,
P. Hassanzadeh and L. Andrews
New nitrogen-sulfur species were produced by the addition of sulfur vapor into an
argon/nitrogen microwave discharge generated within a constricted orifice discharge
tube, and the reaction products were trapped in argon matrices at 12K. Nitrogen-15 and
sulfur-34 isotopic substitutions, concentration variation, photolysis and changes upon
annealing provided a basis for identification and characterization of the new products.
A relatively weak absorption at 1209.4 cm"1 is assigned to the diatomic NS radical. An
intense absorption at 1225.2 cm"1 , which showed a triplet absorption with mixed sulfur
isotopes and a doublet with mixed nitrogen isotopes, is assigned to the antisymmetric
stretching vibration of SNS, An absorption band at 2040.2 cm"1 , which showed quartet
and doublet patterns with mixed nitrogen and mixed sulfur isotopes, respectively, is
assigned to the nitrogen-nitrogen stretching fundamental of N2 S. Bond lengths, bond
angles and infrared absorptions predicted from ab initio calculations will also be
presented.,
Address of Hassanzadeh and Andrews: Department of Chemistry, University of Virginia,
MG4 (2:21)
THE VIBRATIONAL SPECTRA OF CO+ , C202+ , AND C20Z " ISOLATED IN SOLID NEON
WARREN E. THOMPSON
AND MARILYN E. JACOX
When a Ne:CO z 100 mixture is codeposited at approximately 5 K with a beam of neon atoms that
have been excited in a microwave discharge, several new infrared absorptions appear in the
resulting sample deposit. The analysis of detailej isotopic substitution experiments, which
supports the assignment of these absorptions to CO , trans-OCCO , and trans-OCCO', will be
presented. This analysis has also permitted determination of the CO-stretching force constants
of the dimer cation and anion and has yielded a preliminary estimate of the valence angles for
trans-OCCO',
Guest Researcher at the National Institute of Standards and Technology.
Address of Thom son: National Science Foundation, Washington, D. C..20550.

Address of Jacox: Molecular Physics Division, National Institute of Standards and Technology,
MG5 (2:38)
THE MID- AND NEAR-INFRARED SPECTRA OF HC2 ISOLATED IN SOLID ARGON AND NEON
DANIEL FORNEY* AND MARILYN E. JACOX
Observations of the mid- and near-infrared spectra of HC2 isolated in solid neon will be
compared with earlier observations of this species isolated in solid argon, as well as with
studies of individual gas-phase bands. Further consideration of the carbon-13 and deuterium
isotopic shifts of HC2 in the matrix environment aids in the assignment of several combination
bands of this species in the mid-infrared.
,
Guest Researcher.
Address:, Molecular Physics Division, National Institute of Standards and Technology,

61
Intermission
MG6 (3:05)
MATRIX ISOLATION STUDIES OF CHEMICAL VAPOR DEPOSITION: THE (CHs)$Ga/AsH
and (CH 3 )3Ga/PH3 SYSTEMS
Elizabeth A. Piocos and Bruce S. Ault
Lewis acid-base concept predicts the initial formation of a 1:1 molecular adduct between
trimethylgallium and arsine, which are gaseous precursors for the chemical vapor deposition of the
semiconductor gallium arsenide. Isolation and characterization of this (CH 3 )3 Ga.AsH3 adduct for the
first time using infrared matrix isolation technique showed that it has an effective symmetry of C3v.
The corresponding adduct of phosphine with trimethylgallium has also been isolated and characterized
using this technique. In addition, results of gas-phase studies indicate that both adducts may exist in
the gas phase. Subsequent 193 am photolysis of the (CH 3 )3a.AsH3 adduct shows that an eliminated
methyl radical abstracts a hydrogen to form methane and probably (CH 3 )2Ga-AsH2. The photolysis of
(CHs) 3 Ga at 193 nm has also been studied and results strongly indicate the production of
dimethylgallium and methyl radicals.
Address of Piocos and Ault: Department of Chemistry, University of Cincinnati, Cincinnati, OH 452210172.
MG7 (3:22)
INFRARED MATRIX ISOLATION STUDY OF THE REACTION OF B2H6 WITH NH 3 AND
THE METHYLAMINES.
John D. Caroentr and Bruce S. Ault
The reaction products arising from the pyrolysis of mixtures of B 2 H6 with NH 3 and the
methylamines have been isolated and characterized in argon matrices at 14 K. For all three
methylamines, the 1:1 adduct H 3B'NHx(CH 3 ) (x+y=3) was isolated. The 1:1 adduct of B2 H 6 and
NH 3 is probably formed but undergoes rapid 12 elimination to give aminoborane, HZB = NH 2 . All 11
infrared active fundamentals of amnoborane were identified including the two lowest fundamentals not
previously reported. In addition, the H 2 elimination products were isolated when mono- and
methylamine were used. H 2 B = N(H)CH 3 was also isolated and characterized for the first time. The
mechanism of formation of these products from the precursors will be discussed along with experiments
currently in progress.
Addres
of Carener and .Ault: Department of Chemistry, University of Cincinnati, Cincinnati, OH
45221-0172.
MG8 (3:39)
SPECTROSCOPY OF LOW TEMPERATURE MATRIX I.SGLATED NX2 RADICALS
JULANNA V. GILBERT
Studies of the kinetics of hydrogen atom reactions with NCI, and with
NFC1 2 performed in our laboratory demonstrated the production of excited state
nitrenes in these systems.*
The time profiles of the NX emissions are
consistent with a two step mechanism involving the formation of NX2 and NXY
intermediates (X, Y = halogens), a class of radicals for which there is
almost
no
spectroscopic
information
available
in
the
literature.
Investigations of the spectroscopy of low temperature matrix isolated NX2 and
NXY radicals, prepared by reacting fluorine atoms with the corresponding NX3
(or NXY) before deposition, are reported.
*
Exton, D.B., Gilbert, J.V., Coombe, R.D., J. Phys. Chem., in press.
Address:
80208.
Department of Chemistry, University of Denver, Denver, Colorado
62
MG9 (3:56)
CHARCTERIZATION OF TRAPPING SErES IN RELAXED RARE GAS MATRICES USING
MONTE-CARIA SIMULATIONS OF INFRARED MATIX SHIFTS
Mark R. Davies and Robe
,Le Roy
Whe a chreomoore is tapped inside a rare gas matrix, its characteristic vibrational frequencies are displaced
from those of the free molecule. The resulting shifted infrared spectnm depends on the temperature and the nature
of the vacancy site occupied by the chromophoe.
Application of Monte-Carlo averaging techniques :o a realistic
model for the chromophore-matrix interaction and a means of estimating the frequency shifts, allows us to examine
the effect of the size and shape of the trapping site on the predicted spectrum.
In previous work, we examined the effect on the spectrum of placing the chormophore in vacancies of
different sizes in a rigid lattice. The present study also allows layers of lattice atoms surrounding the chromophore
to thermally relax. In general, the shape and nature of the spectrum is dependent on the size and shape of the
vacancy, and on the degree of relaxation of the surrounding lattice atoms, This paper will describes our application
of this approach to the case of SF6 molecules in Ar matrices.
Address: Guelph-Waterloo Centre for Graduate Work in Chemistry, University of Waterloo, Waterloo, Ontario
N2L3GI, Canada.
MG1O (4:13)
OBSERVATION OF A CmC STRETCHING FUNDAMENTAL FOR C6H IN SOLID Ar
T.J. DOYLE, L.N., SHEN, AND W.R.M. GRAHAM
A vibration of the C6H (hexatriynyl) radical has been identified for the first
time at 1953.4
cff-
in the Fourier transform
infrared spectrum of
the vacuum
ultraviolet photolysis products of acetylene and 1,3-butadiene trapped in Ar at 10

K. The spectra for various D and
substituted precursors
have been
13
C isotopomers of CH produced from isotopically

observed.
The complex, overlapping spectra
resulting from partial 13C substitutions have been fitted using force constant
adjustment calculations, and confirm the assignment of the new band as a CaC
stretching fundamental of CH, for which a rotational spectrum has been observed in
a stellar atmosphere' and in the laboratory 2 .
1
H. Suzuki, M.- Ohishi, N., Kaifu, S.,Saito, and K. Kawaguchi, Publ. Astron. Soc.
Japan, a,
911 (1986).
J.C. Pearson, C.A. Gottlieb, D.R. Woodward, and P. Thaddeus, Astron. Astrophys.
189, Ll (19e7),
Address of Doyl and Graham: Departwent of Physics, Texas Christian University, Fort
Worth, Texas, 76129.
Address of Shen: Chemical Engineering,
Con:,ecticut, 06520.
Box 2159,
Yale University, New Haven,
63
MG11 (4:30)
FT VIBRATIONAL SPECTROSCOPY OF SiC IN SOLID ARGON'
J.D. PRESILLA&
=Z, C.M.L. RITTBY,
AND W.R.M, GRAHAM
A Fourier transform study of the vibrational spectrum of SiC produced by

quenching the products of the vaporization of carbon/silicon mixtures in Ar at
"
13 K has confirmed a previously observed band at 1188.4 cm 1 as the V3'(b

ant1symmetric SI-C
streching mode,
vibration at 839.5 cm'1 as the Vv (a,) symmetric Si-Si streching mode.

bending; mode was not observed.
2)
and led to the identification of a new

The v," (a,)
These results are confirmed by 11C, "Si, and *Si
isotopic data and are in excellent agreement with the predictions of second order
perturbation theory (MBPT2/6-311G(2d)) calculations carried out in conjunction
with
this
assignments
work.
Force
constant
adjustment
calculations
based
on
these
confirm the ground state geometry as a floppy bent symmetrical
structure.
'Work supported by the Welch Foundation (Grant P-0786) and the W.M., Keck
Foundation.,
aress of Pres ila-M~raisz, Rittbv. and Graham: Department of Physics, Box

1"15, Texas Christian University, Fort Worth, Tx 76129..
MG12 (4:47)
DIATOMIC MOLECULES FORMED BY Mo AND W WITH Cu, Ag, AND Au
I M HAMRIC. R. J. VAN ZEE, AND W. WELTNER, JR.
The ground states of MoCu, MoAg, MoAu, WCu, WAg, and WAu were determined to be 01 with zerofield splitting parameters D > 2 cm" . Hyperfine splittings and nuclear quadrupole coupling constants (in
molecules containing Au) were determined. Bonding and electron spin distribution will be discussed and
related to earlier studies of the corresponding Cr diatomics.'
' C. A. Baumann, R. J. Van Ze, and W. Weltner, Jr., J. Chem. Phys. Z, 5272 (1983).
Address of Hamrick. Van Zee. and Weltner: Department of Chemistry, University of Florida, Gainesville, FL
32611-2046.
MG13 (5:04)
THE GROUND STATE OF THE B, MOLECULE
Y. M. HAMRICK, R. J. VAN ZE, AND W. WELTNER, JR.
The electron spin resonance spectra of "B, in neon, argon, and krypton matrices at 4 K are
essentially the same and indicate that the molecule has Dr, s immetry and a 2A, ground state. This is in
agreement with theoretical calculations ' . The observed spectra and derived magnetic parameters will be
diCs.'ssed.
R Hernandez and J. Simons, J. Chem. Phys. 94, 2961 (1991) and references given there.
Address of Hamrick, Van Zee, and Weltner: Department of Chemistry, University of Florida, Gainesville, FL
32611-2046
64
TAI (8:30)
HIGH SENSIrIVE LASER SPECIROSCOPY OF HIGHLY ExcnED MOLECULAR STATES
30 m in.
Invited Paper ...............................................................
LN. SIN'.A, Institute of Atmospheric Optics, SB USSR Academy of Science,
Tontsk, 634%55, USSR.
TA2 (9:02)
INTERFACING A 4 METER BASE LENGTH MULTIPASS CELL WITH THE BRUKER FTIR: (0,3,1) AND (1,1,1) BANDS
OF D20. .P.S. _OSY, K. NARAHARI RAO, M. WINNEWISSER, AND B.P. WINNEWISSER.
The transfer optics system required to couple a four meter multipass cell to the Bruker
Fourier transform spectrometer has been designed. A usable optical path length of approximately
300 meters was easily attained with this system. Low pressure, long path measurements were made
Line positions and line
in the (0,3,1) and (1,1,1) bands of DO in the 1.5 pm region.
assignments, molecular constants, and pressure broadening coefficients have been determined.
A; Lret_ f_._O
43210.
Department of Physics, The Ohio State University, Columbus, Ohio,
Ad~rgs__of__W1nnwMstqrU:'
Giessen, Germany, 06300.
Physikalisch-Chemisches Insitut, Der Justus-Liebig Universitat,
and
TA2 (9:18)
IR SPECTROSCOPY WITH A DOUBLE MODULATION SIDEBAND TECHNIQUE
W.A. KREINER, L. JUIRISSEN, W. HIUHE, M. LOETE
We have applied both microwave and radio frequency modulation to CO2 laser
lines using only one CdTe modulator. As a result, a grid of closely spaced
(Av - I MHz) and tunable infrared frequencies is generated. This technique
was used to perform infrared-infrared double resonance experiments on the
molecules 28SiH 4 and 28SiF 4 and to observe the Stark splitting due to
extremely small dipole moments. As a preliminary result we obtained values
for several dipole moment parameters which agree with measurements performed with other techniques.
Address of Kreiner, Jtrissn, and Hohe: Abteilung Physikalische Chemie,
Universitat Ulm, Einsteinallee 11, D-7900 Ulm, Germany.
Address of Loete: Laboratoire de Spectronomie Mol~culaire et Instrumentation Laser, 6, Bd. Gabriel, F-21 000 Dijon, France.
65
TA4 (9:34)
High Resolution Fourier Transform Spectroscopy in a Supersonic Expansion
Richard Dissly, R.E. Bmgarner. G.A. Blake and H.M. Pickett
A supersonic molecular beam has been coupled to a Brker 120 Fourier transform
spectrometer having an ultimate resolution of 0.0015cm . The chamber is pumped
with a Balzers model DIF-320 (12 inch) diffusion pump backed by an Alcatel model
-4
2063C mechanical pump resulting in a net pumping speed of about 5000 l/s at 10
Torr. The system is equipped with a heated nozzle source for studies for studies of
slightly volatile species. Preliminary work with this setup will be described.
Address of Dissly. Bumgamer and Blake: Division of Geological and Planetary

Sciences, 170-25 Caltech, Pasadena, CA 91125.
Address of Pickett: Jet Propulsion Laboratory, 4800 Oak Grove Drive, Pasadena,
CA 91109.
TA5 (9:50)
THE HIGH RESOLUTION EMISSION SPECTRUM OF GASEOUS LIF.
H.G, Heddich. C.I, Frurn, R. Engleman, Jr., and P.F. Bernath
The high resolution int'ared spectrum of LiF has been measured in emission with the McMath Fourier
transform interfemmeter at Ki Peak. 800 lines with v-l-->O to vnS-->7 of the main isotopomer' LiF and 250 lines
with vY1-.>O to v-3-->2 of the minor isotopomer 6LiF were observed. These ro-vibrational transitions and pure
rotational transitions from the literaturet were fit to a set of Dunham coefficients Yj and a set of mass-reduced
Dunham coefficients U,,. The infrered spectrum of LiF was found "accidentally" during an attempt to measure the
infrared spectrum of MgF 2.
1
E.F Pearson and W. Gordy, Phys. Rev, 1_77 52-58 (1969)
Address of Heddernh and Bernath: University of Waterloo, Department of Chemistry, Centre for Molecular Beam
and Laser Chemistry, Waterloo, Ontario, Canada N2L 3G1.
Address of Frum and Engleman: Department of Chemistry, University of Arizona, Tucson. Arzona 85721, U.S.A.
TA6 (10:01)
HIGH RESOLUTION INFRARED SPECTROSCOPIC DIAGNOSTICS OF AC GLOW DISCHARGES
S.S. LEE, C,M.GABRYS. M. ROSSLEIN, AND T. OKA
The velocity modulation lmeshapes and velocities of ions in the positive column of AC glow discharges have been
studied with difference frequency and diode lasers. The lineshape study was based on the mathematical model proposed
by Solka et al 1The 2f signals of a variety of ions were used to examine this model. The evolution of lineshape with
phase is the result of ion lifetime, modulation frequency, and the effective duration of the discharge current From the
splitting of the 2f signal, with known effective electric field in the positive column, it is possible to derive ion mobility
directly. The axial and radial electric fields (or ion velocities) in the positive column were found to be of the same
2
magnitude, which is in agreement with the result reported by Ganguly and Garscadden.
1H. Solka, W. Zirnmermann, D Reinert, A Stahn, A. Dax. and W. Urban, Appl Phys B 48, 235 (1989)
2
B. N. Ganguly and A. Garmcadden, Phys Rev. A 32, 2544 (1985)
Address of Lee, Gabrvs, Rosslein. and Oka: Department of Chermstry and Department of Astronomy and Astrophysics,
the University of Chicago, Chicago, IL 60637,
66
Intermission
TA7 (10:30)
OBSERVATION OF THE 3v 2 +- 0 OVERTONE BAND OF H3 +
S. S. LEE, B. F. VENTRUDO, D. T. CASSIDY, L OKA. S. MILLER, AND J. TENNYSON
We report the observation the second overtone band' (3v2(ul) +- 0) of H3 using a 1.45 Itm InGaAsP near infrared
diode laser with the short external cavity mode control technique developed at McMaster University. 2 H3 was generated using
1.5 Toir of H2 with or without 4 - 5 Tarr of He in a liquid-N 2 cooled multiple.inlet.multiple-outlet discharge cell. The -1+ signal
was detected with velocity modulation or ion concentration modulation in an AC glow discharge. Altogether four lines have been
observed in the region of 6860- 6925 cm t. The positions of the lines were determined using a wavemeter calibrated with H20
reference lines. The assignment of the transitions is based on Miller and Tennyson's first principles calculation3 and on observed
temperature dependence of the relative intensities. Extended search of other transitions is being conducted. It is our hope that this
observation may lead to detection of H3+ in higher vibrational states in Jupiter and other astronomical objects, and that it may also
help inthe assignment of the laboratory FTIR emission spectrum of hydrogen plasma.
IS.S. Lee, B. F. Ventrudo, D. T. Cassidy, T. Oka, S. Miller. and J. Tennyson, J. Mo. Spec. 145, 222 (1991).
D.T. Cassidy, Appl. Opt. 27, 610 (1988).
3S. Miller and J. Tennyson, private cotnmunicaion.
2
Address of Lee and Oka: Department of Chemistry and Department of Astronomy and Astrophysics, the University of Chicago,
Chicago, IL 60637.
n_ aC-idy: Department of Engineering Physics, McMaster University, Hamilton, Ontario, Canada L8S
dtn 2( VenM
4MI.
Atss of Miller and Teny:
United Kingdom WCIE 6BT
'Department
of Physics and Astronomy, University Coliege London. Gower Street, London,
TA8 (10:46)
+
OBSERVATION OF FORBIDDEN TRANSITIONS OF H3
L, ..
, M.R6sslem, C.Gabrys and T. Oka
Due to the large anharmonicity and vibration-rotation interactions in the H3', the IRforbidden transitions vI + v2
-v2 and Vl -- 0 can borrow intensity from the allowed 2v2 (I = 2 ) +-v and V2 -- 0 bands. Using the ab initio
calculationI as a guide, we searched for these transitions using the difference frequency laser system in the region from
2840 cm - 1 to 3280 cm - 1. H3+ was produced in a liquid nitrogen cooled AC glow discharge of H2 and He mixtures.
About 170 new lines have been observed, and the analysis is under way. Up to now, 12 lines have beer assigned to the
band vI + v2 +- v2; and 2 lines to v, +- 0. During this process, we have also assigned many new transitions for the other
bands.
The forbidden transitions of H3+ is of special interest for astrophysics since it is an important mechanism to cool
down the excited H3 in the space. It also gives absolute rovibrational energy valves for the vI and the vI + v2 states.
IS. Miller, J. Tennyson and B. T. Sutcliff, J. Mot Spectrosc. 141, 104-117 (19)0).
AdoA-s of Xu, Rosslein. Gabrvs and Oka: Department of Chemistry and Department of Astronomy and Astrophysics.
The t.niversity of Chicago. Chicago, IL 60637 - 1403.
67
TA9 (11:02)
INFRARED SPECTROSCOPY AND EQUIUBRIUM STRUCTURE OF H20+
T.R.HUET C.J. PURSELL, W.C. HO, B.M. DINELLI and T. OKA
The results of our recent characterization of the v, state of H2 0+(X28 1) combined with these on v2 [1) and V3 [2)
allowed us to determine the equilibrium structure and the harmonic and cubic potential constants of this Ion.
As previously reported [3), experimental conditions have been found to favor the formation of the H 20 ion over the
more abondant H30 ion. The spectra have been recorded in a pure He discharge owing to a small water Impurity In the
He tank. A color center laser spectrometer along with velocity modulation detection was used to record spectra of H20O
produced in a AC glow discharge between 3100 and 3600 cm- 1.
The v, band of H2 0+ has been assigned up to J', Ka' - 9,3 and the previous analysis of the V3 band [2 has been
extended up to J', K,' - 8,6. The v, and v3 bands have been fitted together taking Into account the Coriolis Interaction.
Molecular constants have been obtained for v, and have been improved In the case of v3 and the ground state. Our
actual attempts to Identify the (v2+v3) - v2 hot band will be also reported.
1. H. Low, Can. J. Phys. 5A.2028-49 (1976) ; P.R. Brown et al., J. Chem. Phys. 91, 3384-91 (1989).
2. B.M. Dinelli, M. Crofton ant T. Oka, J. Mol. Spectrosc. .12,. 1-11 (1988).
3. Abstract RA10 of the 44th Symposium on Molecular Spectroscopy, The Ohio State University (1989).
Adress of Huat and Oka: Department of Chemistry and Department of Astronomy and Astrophysics, The University of
Chicago ; Chicago, Illinois 60637.
Addrsm of Pursell : Department of Chemistry, Indiana University ; Bloomington, Indiana 47405.
Addresgf.Ho :Department of Physics, University of British Columbia ; Vancouver, B.C. V6T 2A6 (Canada).
Adress
gf DUnelli
: Istituto di Spettroscopia Molecolare, Via de'Caslagnoll 1 ; 40126 Bologna (Italy).
TA1O (11:18)
INFRARED STUDIES OF THE v 4 BAND OF CHD
M. ROSSLEIN, M.-F. JAGOD, C. GABRYS, and T. OKA
During our studies of the infrared spectra of HCCD* Iwe have also scanned parts of the v4 tundamental
vibrational rotational band of CH 2D'. The monodeuterated methyl cation is produced in a liquid nitrogen-cooled AC-glow
discharge with a gas mixture of He:H 2:CD 4 :CH 4 ( 700:4:4:1 or 7000:10:12:1) with a total pressure of - 7 torr. The
spectra of the species were recorded using a difference frequency spectrometer and velocity modulation. The detailed
analysis of the v4 vibrational rotational band is underway.
The monodeutetated methyl cation is of special interest for radioastronomical search of the acetylene ion in
intersteilar space and planetary ionospheres because of the presence of an effective permanent dipole moment. The methyl
cation is avery important intermediate in the formation of intersellar molecules.
IM.-F. Jagod, M.ROsslein. C Gabrys, B. D.Rehfuss, F. Sappini, M W Crofton and T. Oka, J Chem Phys to be sub. (1991)
Address- Department of Chemistry and Department of Astronomy and Astrophysics, The University of Chicago,
Chicago. IL 60637-1403
68
TAll1 (11:34)
INFRAME SPECTROSCOPIC STUDY OF THE QUASILINEARITY OF NH 2 + ION
Y. KABBADL T.R. HUET, S.E. CHOI AND T. OKA

evidence from the spectrum of dhe v3 band of NHj' in the X 'B 1 ground electronic
state has suggested that this ion is quasilinear. Analogous conclusion is obtained from ab initio calculations ()
An important parameter for quantifying the quasilinear nature of NH2 4 is the rotational constant A .
More spectroscopic work snd analysis on the quasilinearity of NH2+ will be reported. These concern:
1)our antempts to identify some unassigned rovibrational lines in the 3 ILregion and to observe the v2 band
2) tho recent rovibrational ab initio calculations.
In a previous work
(1)indirect
1. IVL Okumura, B.D. Rehfuss, B.M. Dinelli, M.G. Bawendi and T. Oka::J. Chem. Phys.. 2Q, 5918 (1989)
2. P.Jensen, P.R. Bunker &Wd A.D. McLxman Chem. Phys. Lem., JuA 53 (1987)
~AuLm abgi
Kshacl utandQka: Department of Chemistry and Department of Astronomy and Astrophysicr, The
University of Chicago, Chicago, Illinois 60637.
Addrss
f-Chi :The James Frank Institute, The University of Chicago, Chicago, Illinois 60637
TAI 2 (11:50)
NEW OBSERVATIONS OF ELECTRONIC TRANSITIONS OF 11, AND D3 IN THE INFRARED AND
VISIBLE REGIONS
W., A. MAJEWSKI, A. R.. W. McKELLAR, D. SADOVSKII, M. VERVLOET and J. . 9 3ATSON.
Extensive spectra of the H, and D3 molecules have been observed in the infrared and visible regions using
two different sources: one is a quartz nozzle of Droege-Engelking type', in which a mixture Of H2 or D2 with
Ar was subjected to a high-voltage discharge; and the other is the hollow-cathode discharge source using pure
H3 or D2, described in previous Symposial. In the nozzle source the Ar apparently quenches the normal H2
or D2 emission, and the lines Of H3 or D3 can readily be distinguished from those of atomic Ar, or ArE or
ArD by their greater Doppler width. In the hollow-cathode source, the H, or D3 lines are distinguished from
those of H2 or D2 by the pressure dependeuce of their relative intensities. The new spectra will be compared
with the original spectra -, which had rather extensive interference in some regions due to H12 or D2 lines.
1.. A. T. Droege and P. C. Engelkiug, Chemn. Phys. Lett. 96, 316-318 (1983).
2. Papers TE7 (1985), RE5 (1986), WF3 (1987), R.A2 (1989), and RF9 (1990).
3. 1, Dabrowski and G. Herzberg, Can. J, Phys. 58, 1238-1249 (1980).
4. G. Herzberg and J, K. G. Watson, Can. J, Phys. 58, 1250-1258 (1980).
5. G. Herzberg, H. Lew, J. J. Sloan, and J. K. G. Watson, Can. J Phys. 59, 428-440 (1981).
6. G. Herzberg, J, T. Hougen, and J. K. G. Watson, Can. J, Phys. 80, 1261-1284 (1982).
Address of Majewski, McKellar, Sadovskii, and Watson: Herzberg Institute of Astrophysics, National Research Council of Canada, Ottawa, Ontario, Canada KiA 0R6.
Address of Vervloet: Laboratoire de Photophysique Moliculaire du CNRS, Bitiment 213, Universiti de ParisSud, 91405 Orsay, France.
69
TB1 (8:30)
SUB-DOPPLER INTRACAVITY LASER SPECTROSCOPY OF CoO AND VO
G. HUANG, D. J. CLOUTHIER AND A.J. MERER
A fluorescence cell inside the cavity of a standing wave dye laser has been used to record the hyperfine
structure of some weak optical transitions of CoO and VO at sub-Doppler resolution. Second derivative line
profiles with widths of 60 - 100 MHz could be obtained by detecting the Lamb dips with frequency modulation
of the laser.
Portions of the three strongest sub-bands of CoO near 6400 A have been recorded. These sub-bands are
parallel-polarized, and have the X44, S)- 7/2 and 5/2 components as lower states; the upper states also have f)
- 7/2 and 5/2, but appear to belong to two different close-lying electronic states. Interpretation of the upper
state hyperfine parameters is complicated by extensive mixing of the electronic states, but the negative value
for the Fermi contact parameter in the ground state confirms that its electron configuration is o2T261 .
A similar study of the hyperfine structure in the (1,0) band of the B4t - X4E - system of
VO near 7370
4
A has been completed. The structure in the two least crowded and unperturbed sub-bands, B 1s/ 2 3/2 , X4Ehas been analysed to show that the electron configuration of the B4 rI excited state is r 62 .
Address of Huang and Merer' Department of Chemistry, University of British Columbia, 2036 Main Mall,
Vancouver, B C. V6T 1Y6, Canada
Address of Cloutiier: Department of Chemistry, University of Kentucky, Lexington, KY 40506-0055.
TB2 (8:47)
A NEW 311ELECTRONIC STATE OF P1o.
C-.Erum, R. Engleman, Jr., md P.F Bernath'
A new 31 electroa
state of PtO has bee observed between 7100 cm' and 80IS c "'
above th.eZ ground state. The 3II -
'II, . 3E;, and 3i1,. 3Z; subbanda wore imcrded
In emission from a Pt Hollow cathode with the Fourier transfbrs spectrometer asodated
with the McMat Solar Telescope at Kiltt PeeL Molecular constants, Including .doubling
parameters for the new electronk sate, have ben determled ftom the data.
Addres of Fnm. Eaghman and hmMth i Depasrtmnt of Chemsatry,
University of Arizons, Tucson, AZ 35721
T83 (8:59)
HIGH RSOLUTION FOURIER TRANSFORM INFRARED SPECTROSCOPY OF
THE A2 '1,- X TRANSITION OF CP.
B am S. Tam and P.F. Bernath
The near infrared emission spectrum of AII, - Xt transition of CP has been
recorded using a Fourier transform spectrometer. The rotational structure of six new bands
involving vibrational levels un to v=4 of both electronic states has been analyzed. The RKR
potential energy curves for the A11 and X2E electronic states have also been evaluated.
This extends our previous work on CV.
' R.S. Ram and P.F., Bernath, J. Mol Spec&= = 282.(1987).
Address of Ram and Tam: Department of Chemistry, University of Arizona, Tucson, AZ
85721.
AddtressofBenath: Department of Chemistry, University of Waterloo, Waterloo, Ontario,
Canada N2L 3G1
70
TB4 (9:11)
NEAR ,800
LASER SPECTROSCOPY OF STRONTIUM MONOXIDE
3
ABSORPTION FROM THE LOW LYING lr AND W STATES
R. F. W. HERRMANN and W. E.
cm'Z;
ERNST
The flame reaction Sr+N 20 was investigated in a Broida-type oven

by using laser excitation spectroscopy and dispersing the laser
induced fluorescence with a 1/3m - monochromator.
Previously reported results about a transition near 16852 cm-1
involving a new triplet state at about 26300 cm"1 above the ground
state could be improved.
"1
A new bandhead at 16846 cm was found and could be assigned to the
l
transition A' ff - B 1w. The observed wavelength of the bandhead is
in good agreement with the value calculated from molecular data
published by other groups (1]. Fluorescence from the B Ir state

into another excited state at 3 about 9000 cm"1 above the ground
state was observed (probably a
E state).
[1] K. P. Huber and G. Herzberg, "Molecular Soectra and Molecular

Structure", Vol. IV, "Constants of Diatomic Molecules", Van
Nostrand-reinhold, New York 1979.
Adress of Herrmann and Ernst: Department of Physics, Penn State
University, 104 Davey Lab, University Park, PA 1E802.
TB5 (9:23)
ANALYSIS OF THE 6100, 6900, AND 10200 CM-1 RYDBERG-RYDBERG TRANSITIONS OF ArD
L DABROWSKL G. HERZBERG, J.W.C. JOHNS, D.SADQVSJU
and M. VERVLOET
The assignment of four emission bands of the "4 ArD molecule has been carried out successfully in
terms of a common Rydberg state which is treated as a p(2U,'I)-complex. In order to understand the
structure of this complex and the corresponding selection rules it is vitally important to include the Ix N-
type Coriolis interaction along with the spin-orbit coupinf Two states, 211 and 2E, discovered several
years ago by Johns [J.Moae.Spectrosc. 36, 488 (WI.70)] are involved in the transitions.
Ad:rw Hersberg Institute of Astrophysics, National Research Council Ottawa, Canada KIA OR6
TB6 (9:40)
HIGH RESOLUTION INFRARED FOURIER TRANSFORM EMISSION SPECTRUM OF THE N2
2
A 11 -X'ES+
MEINEL SYSTEM
D W FERGUSON, G. CUEIACHVILI, P. A. MARTIN, AND K. NARAHARI RAO.

2
Although the B2F.*-X TE system of N 2 * is well known, there have been only a few previous
studies of the Meinel system (,i-X). -4 Infrared emission spectra of the NZ' molecular ion have
been recorded from 4000-11000cm-1 at O.013cm 1 resolution using the Fourier transform
interferometer of the Laboratoire d'Infrarouge, Orsay,, France. The best signal-to-noise ratios
were obtained using a hollow cathode source with flowing nitrogen although a positive column
+
discharge was also used. Nine bands of the N2 Meinel system were observed (0-0,0-1,0-2,10,1-1,1-2,1-3,2-3),
several for the first
time and the others at higher resolution than
recorded previously. Most of these bands have been subjected to a detailed spectral analysis
2
2
+
to provide new, more precise mc.ecular parameters for the A 1, and X Z, states, especially the
spin-rotation constant of the ground state which is difficult to determine from the B-X system
Equilibrium parameters are also determined in this analysis.
'R
'W
3T
4M.
L Gattinger and A Vallance Jones, Can J. Phys 51, 287 (1973)

Benesch, D. Rivers, and J Moore, J. Opt. Soc
Am 70, 792 (1980)
A Miller, T Suzuki, and E Hirota, J Chem Phys. 80, 4671 (1984)
B Radunsky and R J Saykally, J Chem Phys 87, 898 (1987)
Address of Ferguson and Rao

Department of Physics, The Ohio State University,, Columbus, Ohio,
1.3210
Address of Martin and Guelacbvili
Laboratoire d'Infrarouge, Universite de Paris-Sud, Paris,
France
71
Intermission
TB7 (10:10)
EUV ABSORPTION SPECTROSOPY OF SUPERSONIC-JET-COOLED MOLECULES: N2 BANDS IN
THE WAVELENGTH REGION 95-100 nm
K. YOSHINO, K.P. HUBER, G. STARK, K. ITO, PETER L. SMITH, and W.H. PARKINSON
We have developed a supersonic jet expansion apparatus that is used with the 6.65-m vacuum
spectrometer at the Photon Factory, KEK, Japan. A predispersed synchrotron radiation beam enters a 2-mm
diameter hole close to the supersonic jet to define a section of the jet stream to record molecular absorption.
Pure nitrogen or a mixture of nitrogen in helium is used. The absorption spectrum of N2 at -25 K in the
wavelength region 95-100 nm has been investigated photographically and photoelectrically with this apparatus.
We have obtained the oscillator strenghe of the b 1 H. -XEI
bands from absorption cross section
measurements at very low temperature. These band oscillator strengths have been investigated by many
authors, but only Lawrence et al.' pointed out that the measured cros sections can be severely affected by
line saturation in these bands. Our results will be compared with previous work.
This work is supported by NASA grant NAGW 1596 to Harvard College Observatory.
1
G.M. Lawrence, D.L. Mickey and K. Dressler, J. Chem. Phys. 46, 1989 (1968).
Address of
Cambridge,
Address of
Address of
Address of
Yoshino, Smith, and Parkinson: Harvard-Smithsonian Center for Astrophysics, 60 Garden St.,
MA 02138
Huber: Hernberg Institute of Astrophysics, NRC, Ottawa, Ontario KIA OR6, Canada
Stark: Physics Department, Wellesley College, Wellesley, MA 02181
Ito: Photon Factory, KEK, Tsukuba, Ibaraki 305, Japan
TB8 (10:22)
FOURIER TRANSFORM SPECTROSCOPY IN THE VUV REGION, THE ABSORPTION BANDS OF NO
K. YOSHINO, A.P. THORNE, J.R. ESMOND, and W.H. PARKINSON
Fourier transform spectroscopy is a well established technique for measuring high resolution emission and
absorption spectra with quantitative intensities. However, only the FITS at the Physics Department of Imperial
College in London is suitable for operation in the VUV region. At the 44th Symposium on Molecular
Spectroscopy we presented the results from this UVFTS of the Fourth Positive bands of CO in emission with
the resolution of 0.08 cm - 1 ii, the wavelength region 177-215 nm. We now present the results cf measurements
with the UVFTS of 6 bands of NO in absorption. A high current hydrogen lamp is used as the background
continuum source with a 0.3 m grating spectrometer as a bandpath filter. Absorption bands of 8(0,0) at 191
nm and 6!1,O) at 183 nm are studied at 295 K and 78 K with the resolution of 0.08 cm-. Rotational line
assignments and band oscillator strengths of the both bands will be presented.
This work is supported by NSF grant ATM-87-17875 to Harvard College Observatory.
Address of Yoshino, Esmond, and Parkinson: Harvard-Smithsonian Center for Astrophysics, 60 Garden
St., Cambridge, MA 02138
Address of Thorne: Imperial College of Science and Technology, London SW7 2BZ, England
72
TB9 (10:34)
THE d-s STABILIZATION ENERGY OF THE RARE EARTH OXIDES AND FLUORIDES [Ba-Lul
L.A. KALEDIN. E.J. HILL, AND R.W. FIELD
Recent work has shown the success of the semiempirical and zero-free-parameter form
1
of the ligand field model as applied to diatomic rare earth oxides and fluorides . We report
here the results of the semiempirically calculated d-s energy shift of the center of gravity of
2
2+
the appropriate
configurations of Ln and Ln+, which is relevant to the electronic structure of
3
LnO and LnF.
Ln
La
Gd
La
2+
free ion
fNd
fNs
961
4939
7472
13591
10225
0
Ln
differ.
-12630
-5276
7472
fNd
molecule
fNs
LnO
differ,
11950
11300
19800
0
800
0
11950
10500
19800
LnF
differ.
11500
16380
d-s stabil.
l
energy (cm )
24600
15800
12300
In+
fNs
fNs
differ.
fNd
fNd
Ba
5354
0
5354
11500
0
6100
Eu
13393
730
12663
17000
620
3700
fNds
fNds
fNs2
f N$2
La
4593
7394
-2801
4600
0
4600
7400
Gd
5474
3444
2030
6500
0
6500
4500
The d-s stabilization energy in LnO and LnF molecules decreases with increasing atomic
number.
1
R.W. Field, Bet. Bunsenges. Phys. Chem. &l, 771, (1982).

2 C.E. Moore, Atomic Energy Levels as Derived from the Analysis of the Optical Spectra
NSRDS-NBS 35, V.3 (1971); W.C. Martin, R. Zalubas, and L Hagan, Atomic Energy Levels the Rare Earth Elements, NSRDS-NBS-60 (1978).
3
K.p. Huber and G. Herzberg, Molecular Spectra and Molecular Structure. IV. Constants of
Diatomic Molecules, Van Nostrand Reinhold, (1979), N.Y.; LV. Gurvich, Yu.N. Dmitriev, L.A.
Kaledin, et Al., Bull. Acad. Sd. USSR (Phys. Ser.), 51. 75,(1989).
Address of Kaledin: High Temperature Institute of the USSR Academy of Sciences, Moscow,
127412. Visiting Scientist at Massachusetts Institute of Technology.
Address of Hill and Field: Department of Chemistry, Massachusetts Institute of Technology,
Cambridge, Massachusetts, 02139
TB1O (10:59)
THE LOW-LYING STATES OF THE URANIUM MONOXIDE (UO)MOLECULE
Recent work on the UO molecule in the gas phase has led to the determination of the
energies of five low-lying electronic states. Allowance for the stabilization of the outer 7s
2orbitals in relation to the inner 5f and 6d orbitals by the 0 ligand field according to Field's
2
2+
"
method shows that the lowest and first excited configurations of the bound ion in the U 02
3
2 2
system are 5f 7s (configuration I) and 5f 7s (configuration I1), respectively. In the fit procedure
for the 507s configuration, there were three variable parameters: the exchange interaction
"1
G3 (= 450 cm ) between the outer 7&and 5f core electrons and two crystal field
parameters
2
"1
4
"1
6
"1
B (6000 cm ) and B (1500 cm ). B was held fixed
at 0 cm . The spin-orbit interaction
1
parameter was set equal to the value for U+ in the 507s2 configuration: C-2100 cm" . The
2 2
energies for the 5f 7s configuration (11)were calculated using the same values of the
parameters as derived for the 5P7s (I) configuration.
conenergy
con
energy
con0 fig.
exp. calc.
al fig.
calc.
al fig.
X4
I
0
0
(2)3
1 1917 (1)6
i
(2)4
i
2,4
294' (3)3
I1 1928 (2)5
I
(1)3
1 651
670
(2)2
1 2068 (3)5
I
(1)2
1
993
(2)1
1 2140 (4)4
1
(1)5
1 1043 1026 (2)0+
1 2160 (5)4
I
(1) 1
I
1117 (3)2
II
2818 (4)3
1
(1)0I
1146 (3)1
11 3233 (4)2
1
(3)4
I 1574 1615 (3)0- 11 3351 (4)5
11
1
This table summarizes our results (in cm ) for the states
1
8000 cm- . [* Energy of (2) 4 state fixed at observed value.l
eergy
conenergy
calc.
Ql fig.
calc.
4472 (5)3
1 5547
4585 (4)1
1 5567
4984 (4)01 5585
5116 (5)2
1 5687
5314
(5)1
1 5754
5378 (5) 0 t
I 5772
5505 (6)4
II
6918
5522 (6)3
I1 7554
of UO with energies less than
I L A. Kaledin, A N. Kulikov, A.I. Kobylyanskii, et al.

Russ. J Phys. Chem. ki. 712, (1987).
2 R.W. Field Ber Bunsenges. Phys. Chem. 86&771 (1982).
Address- High Temperature Institute of the USSR Academy of Sciences, Moscow, 127412
Visiting Scientist at Massachusetts Institute of Technology sponsored by the US National
Academy of Science and the Academy of Sciences of the USSR (NAS-ASUSR)
73
TBI1 (11:16)
FOURIER TRANSFORM SPECTROSCOPY OF THE 13A-b 3 H.TRANSITION IN 6Li 2.
C. LINTON R. BACIS, P. CROZET, F. MARTIN, AJ. ROSS, and J. VERGES
2
-b'1. transition of 64 occurring in the visible region between 16000 - 20000 cm" ,
The 13A
has been obtained at high resolution using Fourier Transform Spectrometers. The relaxed
emission spectrum was observed via Collisionally Induced Fluorescence (CIF) following (a)
excitation of the C'flI-X'lg transition by UV lines of Argon and Krypton lasers, and collisional
transfer from CI. 1 to 13A., or (b) excitation of F1* via F11 * -A'Z. -X;I
one colour double
resonance using a CW ring dye laser, and transfer Arom F' Zto lar
The spectra showed many lines which are broadened and shifted as a result of
predissociation of b'1r. by the a'Z. state and many examples of perturbations of lVA, by 2'nJ. Line
widths and shifts and rotational constants are shown to be compatible with ab-initio calculations.
Details of these results, analysis of perturbations and examination of possible collisional propensity
rules will be discussed.
Address of Linton: Physics Dept., University of New Brunswick, Fredericton, N.B., E3B 5A3,
Canada.
Addressr of Bacis, Crozet. Martin and Ross: Laboratoire de Spectrometrie Ionique et Moldculaire,
UniversitA Claude Bernard, Lyon I, 43 boulevard du 11 Novembre 191o, 69622, Villeurbanne
Cedex, France.
Adressf Vr
Laboratoire Aimd Cotton, Centre National de Ia Recherche Scientifique II,
Universitd de Paris-Sud (Paris XI), 91405, Orsay Cedex, France.
TB12 (11:33)
THE FIRST NEGATIVE (B-X) SYSTEM OF
+
2
AND B E
13 18
C 0+:
PRECISE M)LECULAR CONSTANTS OF ITS X2E,
A2 1i
STATES
C.V.V. PRASAD and S. PADDI REDDY

The 13 C180+ ions were excited in the cathode glow of a hollow-cathode discharge tubR and the
2 +
- X2 -+) system was recorded in the spectral region 2110-2755 A. A
first negative (B E
total of 22 bands with V'=0 to 4 and v"-O to 7 were observed under medium dispersion. The
rotational structure of the 13 of these bands were recorded under high resolution on a 3.4 m
Jarrell-Ash Ebert grating spectrograph using a 1200 grooves/me grating in the fifth and sixth
orders. The molecular constants derived from the analysis of the individual bands of this
system were first merged together by the method of correlated least-squares fit. The resulting constants were then merged with those obtained from our recent studies on the comet-tail
3 I
2
2
(AhI
- X2 Z+)' and the Baldet-Johnson (B Z+ - A Ii)2 systems ofl C O+,and a precise set of
molecular constants for the X, A, and B states was obtained. The vibrational constants for
these three states and also the vibrational term values were obtained using the band origin
data. The details of the analysis and the results obtained will be presented.
1
C.V.V.
2
Prasad and S.P. Reddy, J.Chem.Phys. 90, 3010 (1989).

S.P. Reddy and C.V.V. Prasad, J.Chem.Phys. 91, 1972 (1989).
Address of Prasad:
N2L 3GI.
Department of Chemistry, University of Waterloo, Waterloo, CANADA,
Address of Reddy:
AIB 3X7
Department of Physics, Memorial University of Nfld, St. John's, CANADA,
74
TB13 (11:50)
THE ELECTRIC DIPOLE MOMENT OF DYSPROSIUM MONOXIDE (DyO)
C. LINTON and B. SIMARD
The Stark effect in the first lines, Q(8) and P(8), of the fl = 7 +- 0 = 8 (ground state)
transition of 1"DyO has been investigated at fields of up to 14 kV/cm. The transition was observed
by laser induced fluorescence in a laser vaporization source. Spectra were obtained with the laser
polarized both parallel and perpendicular to the field enabling us to obtain AM = 0 and 1
transitions. Because of the high J, the spectra are complex (30 components with perpendicular
polarization, 16 with parallel) and difficult to assign.
Details of the assignment and methods used to obtain the dipole moments for the two states
will be presented and (perhaps) the results will be discussed in terms of the ligand field model for
the electronic structure.
Address of Linton: Physics Department, University of New Brunswick, P.O. Box 4400,
Fredericton, N.B., Canada, E3B 5A3.
Address of Simard: Laser Chemistry Group, Steacie Institute for Molecular Sciences, National
Research Council, Ottawa, Ontario, Canada, KIA 0R6.
75
TC1 (8:30)
VIBRATIONAL SPECTROSCOPY OF TRANS-3,4-DiFLUOROCYCLOBUTENE
NORMAN C.CRAIG. SUSAN E. HAWLEY AND ANN PEARSON
The new substance, trans-3,4-difluorocyclobutene, has been obtained by distilling cis-3,4-dichlorocyclobutene through a short packing of a mixture of AgF2 and KF. cis- and trans-3-chloo-4-ftuorocyclobutene are
isolatable intermediates. Very little of the cis isomer of difluorocyclobutene is formed in this reaction.
From gas-phase and glassy-phase infrared spectra and a liquid-phase Raman spectrum, a complete
assignment of the vibrational fundamentals of trans-3,4-difluorocyclobutene has been made. This molecule has
totally symmetric modes have B-type shapes in the gas-phase
02 symmetry and has an estimated %of -0.47. The
1
infrared spectrum. The fundamentals are In cm : (a) 3 106, 2977,1559,1354, 1193,1169, 1143,1038, 993,
with the
931, 601,309, 184; (b) 3088, 2977, 1332, 1298, 1198, 1064, 970, 844, 684, 426, 326. Correlations
"1
1
assignments for trans-3,4-dichlorocyciobutene are good. The ring-puckering mode of 184 cm fits well the
emerging pattern for halogen-substituted cyclobutenes.
1
N,C. Craig, S. E. Hawley and C. L. Perry, Spectrochim. Acts, 47,000 (1991).
Addrma of authom: Department of Chemistry, Oberlin College, Oberlin, OH 44074.
TC2 (8:41)
FAR-INFRARED SPECTRA AND iWO-DIMENSIONAL POTENTIAL ENERGY SURFACE
FOR THE RING-TWISTING AND RING-BENDING VIBRATIONS OF CYCLOHEXENE AND
ITS DEUTERATED DERIVATIVES.
SJ_.LIjQWIz, V. E. RIVERA-GAINES, AND J. L.ANE
The far-infrared and Raman spectra of cyclohexene and five of Its deuterated
derivatives have been recorded. In the gas-phase infrared spectrum of cyclohexene, two
series of bands originating t 165 cm"1and 2.76 cm" were assigned to the ring-bending
and ring-twisting vibrations, respectively. Overtone, sum, and difference bands provided
additional data for the assignment of the energy states. A potential energy surface of the
form
V = a,4 + b1x4 +024 +
+a12X
was used to represent the potential energy surface, and appropriate kinetic energy
expansions were determined for these computations. Cyclohexene has a twisted (halfchair) conformational minimum. The planar and bent conformations were calculated to
be 4700 and 1100 cm' higher in energy, respectively. These results will be compared
to those recently determined for related oxygen containing compounds.'
M. M. Tecklenburg and J. Laane, J. Am. Chem. Soc., 111, 6920 (1989).
Address of Leibowitz and Laane: Texas A&M University, College Station, TX 77843.
Address of Rivera-Gaines: Bristol-Meyers, USBNG, Evansville, IN 47721.
76
TC3 (8:57)
FAR-INFRARED SPECTRA AND TWO-DIMENSIONAL RING-BENDING POTENTIAL
ENERGY SURFACE OF 1,3-OXATHIOLANE
SJLEIQW
J. R.VILLARREAL, AND J. LAMNE
The far-infrared spectra of the fen-embered ring 1.3-oxathiolane have been recorded
and analyzed. A series of well-defined bands due to the ring-bending (hindered
pseudorotaton) vibration originate at 110 cm"'. These are separated by about 10 cm'
and extend down to 33 cm-'. A second series of bands ner 314 crW arse from the
ring-twisting (radial) mode. Sum, difference, and combination bands between the twisting
and bending vibrations have also been observed and these provide a definitive
assignment for all of the low-lying energy states. The pseudorotatonal series can be fit
using a one-dimensional periodic potential and a barrier to pseudorotation of 500 cW'.
However, the two-dimensional potential surface derived for this molecule provides a more
complete picture of the conformational energetIc.. The calculatWn were aided by the
determination of the appropriate kinetic energy expansions for the two out-of-plane ring
motions.
Address of Leibowitz and Loane: Texas A&M University, College Station, TX 77843,
Address of Villrrel: Pan American University, Edlnburg, TX 78539.
TC4 (9:08)
REINVESTIGATION OF THE FAR-INFRARED SPECTRA OF THE OUT-OF-PLANE
VIBRATIONS OF 1,3-DIOXOLANE
EQQR
AND J. LAANE
The out-of-plane ring vibrations of 1,3-dioxolane have previously been investigated.

These modes can be represented by a nearly free pseudorotaton and a radial motion.
We have initiated a reinvestigation of the far-infrared spectra of this molecule in order to
determine a two-dimensional potential energy surface for the out-of-plane modes.
Pseudorotational bands have been observed in the 30-120 cm" range and the radial
vibration in combination with various pseudorotational states gives rise to spectra
between 140 and 360 cm'. The perturbation effect of a small barrier to pseudorotation
on the lower pseudorotational energy levels has been examined. These results will
be
compared to those of 1,3-oxathiolane.
Addres: Department of Chemistry, Texas A&M University, College Station, TX 77843
77
TC5 (9:19)
ANALYSIS OF THE TRANSITION FROM NORMAL MODES TO LOCAL MODES
S. ABBATE, G. LONGHI, C. ZAGANO, G. BOTTO, D. GHISLETTI, L. LESPADE
By numerical integration of the classical equations of motion for a system of two coupled
anharmonic oscillators, one can define the vibrational motions as follows: normal modes, for
which energy is exchanged between the two oscillators and their phase difference is almost
constant; local modes, for which the energy of one oscillator is always greater than the
other's and their phases are independent (1).
We found a third type of codes, that we called transition modes, which show phase relation
between the two oscillators and yet no energy exchange. They appear at total energy values
intermediate between those typical for normal modes and for local modes. We tested our
finding by two perturbative approaches, based on local modes and normal modes respectively.
In this note we will point out the parameters favoring a wide extent of transition modes,
in order to look for a spectroscopic signature of such modes.
E.L.Sibert III, W.P.Rsinhardt, J.T.Hynes, J. Chem. Phys., 77,3583(1982)
Address of Abbate and Lonahi: Dipartimento di Chimics Fisica, Universiti di Palermo,

via Archirafi 26, 90123 Palermo, Italy.
Address of Ghislatti, Zagano, Botto: Dipartimento di Fisica, Universiti di Milano,
via Celoria 16, 20133 Milano, Italy.
Address of Lespade: Laboratoire de Spectroscopie Moleculaire et Cristalline, Universtita de
Bordeaux I. 351 Cre. de la Liberation, 33405 Talence, France.
TC6 (9:35)
CONFORMATIONAL STABILITY, BARRIERS TO INTERNAL ROTATION, VIBRATIONAL
ASSIGNMENT, AND AB INITIO CALCULATIONS OF TRANS-1,3-DICHLOROPROPENE
T. S. Little, J. R. Dung, and D. T. Dudg
L.(.Q=g,
The far infrared spectrum of gasous tmn-i ,3dichloroprpene has been recorded at a resolution of 0.10
cm' in the region of 350 - 50 cma ., The fundamental asymmetric torsional frequencies of the more stable gaud
and the higher energy cis conformations have been observed at 85 and 130 cm-1, respectively., Several excited
states falling to lower frequencies were observed for the is conformation. From then data the asymmetric
torsional potential function governing the internal rotation about the C-C bond has been determined. From
studies of the Raman spectrum at variable temperatures, the conformational enthalpy difference has been
determined. A complete assignment of the vibrational fundamentals observed from the infrared spectra (3300 )
50 cm-') of the gas aid solid and the Raman spectra (3200 - 10 cm- of all three physical states is proposed. All
of these data are compared to the corresponding quantities obtained from ab initlo Hartree-Fock gradient
calculations employing both the 3-21G* and 6-31G* basis sets.
Address of Costner. Uitle. and J. R. Durig: Department of Chemistry, University of South Carolina, Columbia,
SC 29208, USA
Departments of Chemistry and Physics, The University of the South, Sewanee, TN
Address of D. T. Durig
37375, USA
Intermission
78
TC7 (10:05)
Perturbative treatments of Highly Excited Rotation-Vibration States using Curvilinear Coordinates
Darin C. Burleigh, Anne B. McCoy and Edwin L. Sibert HI
Abstract
The methods previously developed in this group to study vibrational states in polyatomic molecules using Canonical Van
Vleck Perturbation Theory (CVPT)1 are extended to include rotational interactions and applied to H20, SO2 and HCO.
For these calculations, we use a Taylor series expansion of the general Haniltonian derived by Pickett.2 In applying CVPT,
it is computationally convenient to take advangage of the isomorphism between the SU(2) and SO(3) groups, rewriting
the angular momentum operators in terms of harmonic oscillator raising and lowering operators. Calculated energies for
-1
H0 and SO, agree well with variationally obtained energies up to 19,000 cm ' and 11,000 cm , respectively, Since
we use an analytical expression of the Hamiltonian for these variational calculations, comparision between the variational
and perturbative energies provides a check on both the techniques used to obtain the expansions and the convergence of
the perturbative results. Further, for HCO, we find that careful description of the internal curvilinear bend coordinates
extends the energy regimes over which thes calculations are tractable. Proper choice of thes coordinates leads to improved
convergence in the perturbative energies, sixth order rotation-vibration energies are converged to 8,000 cm , and makes
- I
high quality variational calculations tractable for vibrational states with energies up to 10,000 cm above the sero point.
1E. L. Sibert, J. Chem. Phys. 66, 4378 (1988)
IH. M. Pickett, J. Chem. Phys. 56, 1715 (1072)
Add=L Department of Chemistry and Theoretical Chemistry Institute, University of Wisconsin- Madison,
Madison, WI 53706
TC8 (10:21)
Investigating the Separability of Vibrational Motions
Rudolph C. Mayhofar and Edwin L. Sibert Ill
Abstract
Colbert and Sibert have investigated a clm of coordinates, called the Variable Curvature Coordinates (VCC), in which the
curvature of the coordinates for various model problems was varied to find the most separable representation possible.' This
work is now extended to SO: and HO. Using Distributed Gaussian kss sets, vibrational SCF and adiabatic aigenvalues
are calculated as a function of the VCC in order examine the separability of the vibrational wavefunctions. The natural
modals of the variational wavefunction are also constructed and provide an alternative moans of describing the separability
of the coordinates.
ID. T. Colbert and E. L. Sibert I1, J. Chem. Phy 91, 350 (1969)
A4iLuL Department of Chemistry and Theoretical Chemistry Institute, University of Wisconsin - Madison,
Madison, WI 53706
TC9 (10:37)
Calculation of IR Intensities of Highly Excited Vibrational States in HCN Using Van Vleck Perturbation Theory
Anne B. McCoy and Edwin L. Sibert IH
Abstract
Canonical Van Vleck perturbation theory (CVPT) is used to calculate electric dipole intensities for one, two, and three1
dimensional models of HCN. Lehmann and Smith have illustrated that the intensities of overtone transitions are sensitive
to the details of the inner wall of the potential. Dipole intensities calculated for several, similar one-dimensional CH stretch
potentials demonstrate that perturbation theory correctly predicts this sensitivity. The perturbative intensities of a twodimensional ab %natio dipole surface indicate the importance of selected stretch-stretch resonance interactions in interpreting
the CH stretch overtone spectra of HCN. The inclusion of the bend confirms that this degree of freedom plays a significant role
in weakening the intensity of the CN overtones. In all these calculations the perturbative results are in excellent agreement
with the corresponding variational results.
'K K Lehman and A M. Smith, J Chem Phys 93, 6140 (1990)
Department of Chemistry and Theoretical Chemistry Institute, University of Wisconsin - Madison,
A
Madison, WI 53706
79
TC1O (10:53)
REDUCED MASS OF RING PUCKERING AS A FUNCTION OF PUCKERING COORDINATES FOR
RING MOLECULES
Wen=LYJIn and J. R. Durig

The reduced man of the ring puckering motions for some four-membered rinag molecules has been
calculated based on the structural parameters obtained from ab hudo geometry optimization calculations
corresponding to a series of individual puckering angles. The dependence of the reduced mass on the puckering
coordinate is considerably different from previous studies where the fing defrmation and rockins parameter were
assumed to be constant. By using the reduced mas function in the expression for the kinetic energy and
Gaussian-polynomial potential function, the solutions of the ring puckering Hamiltonian reproduce the frequencies
of hot bands of puckering transitions very weh. Moreor, the puckering angle determined from this potential
function agrees with the angle obtained from other structural studies.
Addr=s: Department of Chemistry, University of South Carolina, Columbia, South Carolina 29208, USA
TC11 (11:04)
SF, GAS INTEGVATED INTENSITIES AS A FUNCTION OF DENSITY
CORINNE T. DELAYE ANID
MICHAEL 3. THOMAS
Index of refraction measurements on SF. at microwave and visible frequencies
suggest that collision-induoed-absorption bands (CIA) should be present in SFI,
in addition to the ir-allowed bands. This would explain the density dependence
of the index measurements /1/. Integrating the absorption coefficient k(v) over
the entire vibrational band yields the integrated intensity, which is related to
the absorber density p by:
i k(&o)dy - alp + a@p

vhore % is the linear integrated absorption coefficient and represents the
allowed band contribution and a s is the binary integrated absorption coefficient
end represents the CIA band contribution. Previous measurements have been made
at high densities /2,3/.
However, low density measurements are also needed to
substantiate the existence of CIA bands.
A 10 meter hite cell is used to
collect data with a Fourier Transform Spectrometer.
Assuming a linear law
(*2-0), in the 3V3 band, the coefficient a, is larger at high densities than at
low densities. The relative difference is about 100. A quadratic law is used
to fit the data for this band (a,-2641.5 cm/mol and *a-3. 38*5 c'/mol ) . Accuracy
of the integrated intensities is less than 20, and the relative errors between
our experimental data and data obtained with the quadratic law are less than
4.51. Therefore, for the 3V3 band, contributions of CIA to the band intensity
appear to be larger than the experimental uncertainty.
/1/ G. Birnbaum and T.K Bose, J, Che Phys 71, 17 (1979).
/2/ C. Chapados and G, Birnbaum, J. Nolec. Spectrosc. 132, 323 (1988).
/3/ M.E Thomas and M.J. Linevsky, J. Quant. Spectroc. Transfer. 42, 465 (1989).
Address:' Applied Physics Laboratory, The Johns Hopkins University,
Laurel Md 20723
80
TC12 (11:20)
CONTINUUM ABSORPTION MEASUREMENTS AND LINE SHAPE MODEL COMPARISONS
AND CORINNE T. DELAYE
MICHAEL E. TH
Absorption spectra of H20 are recorded In different spectral window regions
with a Fourier Transform Spectrometer and a high temperature-high pressure cell.
Pure COZ and N2 broadened CO2 spectra are also obtained in the 4.1 pmregion
where far wing absorption dominates. In this case a 10 meter White cell is also
used which allows lower density measurements to be made.
Birnbaum's line shape /I/ is used to represent the far wing absorption of
CO2 and HO,
The theory is semiempirical and does not include line mixing,
Corrections which account for line mixing contributions are needed to obtain
agreement with experiment. Justification for these corrections will be given.
/1/
G. Birnbaum, J.Quant, Spectrose,
Address:,
Radiat., Transfer 21, 597 (1979).
Applied Physics Laboratory, The Johns Hopkins University,

Laurel, HID20723
TC13 (11:36)
PIEZOELECTRIC DETECTION OF OVERTONE SPECTRA OF
LIQUIDS WITH C.W. LASER EXCITATION.
CARLOS MANSZANARE and VICTOR BLUNT.
To study overtone absorptions in condensed phases, a technique is
presented which uses a piezoelectric detector, lock-in amplification and a
C.W. dye laser &.,odulatedat frequencies from 10 kHz to 120 kHz with an
acousro-optic modulator. Acoustic resonance frequencies calculated for a
cyli-drical cel! are obierved experimentally using liquid Si(CH3)4 as the
sample. The acoustic signal is found to be proportional to the laser power.
The Av - 5, 6, and 7 overtones of the C.H stretching mode of Si(CH3)4
have been recorded The sensitivity of the technique is discussed.
Carlos Manzanares and Victor Blunt: Department of Chemistry, Baylor
University, Waco, TX 46498.
TC14 (11:52)
CANCELLED
SPECTRA AND VIBRATIONAL ANALYSES OF CYCLOPENTADIENL THALLIUM

INFRARED AND RAMAN
V. A. MEIER AND D. P. MCDERMOTT
Complete vibrational analyses of Cycloper, Jienyl (CPDA) thallium have been
perf.rmed resulting in two different simple valence force fields,
One force field was obtained from a fit to MOPAC/MINDO genrated vibrational
frequencies., The other force field is a set of true empirical force constants
obtained from ficting to IR and Raman-observed frequencies. Comparison of the two
force fields shows thwm to be remarkably similar.
The Raman spectrum of CPDA thallium is interesting and singular because it has
4nusually narrow and sharp CC stretching bands which have only been observed before
in IR speztra of CPDA-mat.l compounds.
Although CPDA-thillium is believed to be a simple ionic salt in the solid phase]
explanation of the Raman spectrum can ve provided only through the assumption of a
"sandwich" compound to some extent in the solid phase.
1
E. Frasson, E,Menegus and C. Panattoni, Nature, 199, 1087 (1963).
Address of Meler:
New Jersey Medical College, Newark, NJ.
Address of McDenmtt:
Division of Science and Math, lees College, Jackson,
81
TEl (1:30)
The Rotationally Resolved, Near Infrared Spectrum of the Argon-Mcthylactylene van der
Waals Complex
ThomasA. Blake, Shao-Hui Tseng, Marius Lewerenz, Paul Swift, and Robert O. Watts.
A molecular beam/optothermal detection technique and F-center laser system have been
used to obtain the rotationally resolved, near infrared spectrum of the argon-methylacetylene
van der Waals complex in the vicinity of the v = 1, C - H stretch of the methylacetylene
monomer at 3335 cm- 1. Of the ca. 140 transitions observed (linewidths 15 - 20 MHz fwhm),
59 have been assigned to an A internal rotor state, b-type spectrum of the complex. These
transitions have been fit using a Watson A reduction Hamiltonian ir a F representation. The fit
constants for the A state are: A' = 0.2910(2) cm"1,B' = 0.06109(7), C'= 0.05000(4), A"=
0.2939(4), B" - 0.06i27(8), C"= 0.04991(6), v0 = 3334.5220(5) cm- 1. The A state band
center is red shifted from the monomer band center by 0.5374(8) cm- 1.A preliminary estimate
of the complex's structure (estimate based on (B + C) / 2 and B - C values of trial structure5)
has the angle between the symmetry axis of the methylacetylene and a line connecting the triple
bond center to the argon at 900 and the length of this line as 3.60A.
Address of AuIhsQ
Washington 98195,
Department of Chemistry BG- 10, University of Washington, Seattle,
TE2 (1:47)
CORIOLIS COUPLING IN THE LOWEST it STATZ OF Ar-HBr AND Ar-HCl
S.W. Reeve, M.A. Dvorak, D.W. Firth, and K.R. Leopold
The P and R branches of the lowest w bending vibration of ArHBr and Ar-HCl have bees, observed using a tunable far infrared
spectrometer coupled to a planar free jet expansion. In conjunction
with existing microwave data, and with previous measurements on the

Q branches of these transitions, the measurements provide the Jdependence of the f-type doubling splittings in the w state. For
Ar-HBr, the splittings are a highly nonlinear function of J(J+l),
indicating the presence of another state which is Coriolis coupled
to, and fortuitously near-degenerate with the w state. The

implications of this result are discussed in relation to the beat
available potential energy surface for the system. For Ar-HC, the
rovibrational
frequencies
for the w bend
are analyzed
simultaneously with existing data for the E bend and E stretch to
give deperturbed rotational constants and Coriolis coupling
parameters. The deperturbed rotational constants for the E bend of
the 35C1 and 37CI species are discussed in 0,rms of the predicted
antihydrogen bonded geometry for that state, and the Coriolis
coupling constants are compared with those previously measured on
the HCI(v=l) potential surface.
ddress of Reeve. Dvorak. and Leopold: Department of Chemistry,
University of Minnesota, Minneapolis, MN 55455
Ad!res,
37662
of Firth: Tennessee Eastman Corporation, Kingsport, TN
82
TE3 (2:04)
POTENTIAL ANISOTROPY AND THE INFRARED SPECTRA OF HrCO AND H2-N 2 VAN DER WAALS
COMPLEXES
Claudio Chwad and Robert i. LeRoy
Fully-resolved infrared spectra of the weakly bound diatom-diatom Van der Wals complexes H2-CO and H2N2 have recently been measured by McKellar.' An essential firct step towards the determination of accurate potntial energy surfaces for such systems is obtaining an understanding how their energy level patterns depend on the
anisotropy of the associated potential energy surfaces.
Beciuse of the large rotational level spacing and neorsperical natur of diatomic hydroge, to a (good!) first
approximation the energy level patterns of H2 0=0)-(diatom) complexes are qualitatively very similar to those
formed between that diatom and a structurelss atom. As a result, we may use analogies with (atom).(diatom)
complexes for which realistic potential energy surfaces are available, and generate plausible trial spectra for the
H20=0).(diatom) species of intermst. In this paper, we use this approach to investigate the effect of the CO and
N2 ankohm on predicted ifred spectra fo the H2(j=0)-CO and HM ffi0)-N 2 Van der Waals complexes. The
results of this study and the validity of this simplified qpmoach will be discussed, with emphasis being placed on
the question of how to utilize such results to facilitate the determination of fu/ potential energy surfaces for such
systems.
1
A.R.W. McKelo J. Cwin. Phys. 93, 18 (1990).
Address: Guelph-Waterloo Centre for Graduate Work in Chemistry, University of Waterloo, Waterloo, Ontario
N2L301, Canada.
TE4 (2:21)
AN "ITERATIVE SECULAR EQUATION" METHOD FOR CALCULATING ROVIBRATIONAL STATES
OF WEAKLY-BOUND COMPLEXES
Tom Ske and Robert J.l Roy
A new method for calculating rovibiational states of wealdy-bound complexes from a given multi-dimensional
potential surface is described ad tested. This "iterative secular equation" (ISE) method generates eigenvalues and
wave fiuntions for a few states at a time, which make it particularly useful for simulating Van der Waals spectra,
and for use in leat-suares fitting to such spectra to demine potential energy surfaces. The ISE method is in
principle ew for bound states, and it yields reliable estimates of the energies and widths of metastable levels. The
range of applicability of the ISE method is demonstrated by application to complexes such as He-C2H2 , He-HF,
Ar-HCN, and Ar-HC. The ISE method is also shown to be more efficient than certain other coupled-channel or
basis-set methods, for many problems,
Address: Guelph-Watedoo Centre for Graduate Work in Chemistry, Universitv of Waterloo, Waterloo, Ontario
N2L 3G1, Canda.
TE5 (2:38)
DEVELOPMENT OF A FULL 3-DIMENSIONAL POTENTIAL ENERGY SURFACE FOR He-HF
FROM HIGH.RESOLUTION SPECTROSCOPY
Tom Slee and Robert J. Le Roy
All previous potential energy rf&es determined for (alkali halide)-(rare gas) bnmers have treated the diatom
as a ngid rotor However, the recent high-rewo-ution near-infrared spectra of He-HF and He-DF reported by
Lovejoy and Nesbitt provite data from which we are developing a full potential energy surface, including the HF
stretching degree of freedom, by performing direct least-squares fits to the experimental data. This analysis exploits
the ability of our recently-developed ISE method to rapidly and accurately generate energies and widths for bound
and metastable statn. Our determination of an amsotropic and stretching-dependent potential energy surface using
the ISE method will be described.
Address Guelph-Waterloo Centre for Graduate Work in Cherstry, University of Waterloo, Waterloo, Ontario
N2L 3GI, Canada.
83
TE6 (2:55)
SPECTROSCOPIC DIAGNOSTICS FOR TEMPERATURE, CLUSTER SIZE AND DEGREE OF
SOLVATION IN INHOMOGENEOUS VAN DER WAALS CLUSTERS
Mary Ann Kinetic and Robert J. Le Roy
Recent experiments by Scoles et al 1 on the spectroscopy of rare gas clusters containing an infrared active
chromophore such as SF 6 or Si4, suggest that for different solvent/solute combinations, the impurity may find itself
preferentially either buried hide the cluster, or sitting on its surface. Previous theoretical work suggests that a
characteristic doublet they observe in the infrared spectra of moderately large (n a 103 ) SF6-(Ar), clusters is due to
the SF6 being only patially immersed in the bath of perturbing Ar atoms. The present paper reports the results of
recent simulations designed to associate features of such spectra with the degree to which the solute chromophore
molecule is immersed in the rare gas solvent, and the temperature and size of these clusters.
10. Scols prvste c
ctli
(1991).
Address: Ouelph-Waterloc Centre for Graduate Work in Chemistry, University of Waterloo, Waterloo,
Ontario
N2L3GI, Canada.
Intermission
TE7 (3:27)
TUNNELING SPLITTINGS IN A-BX4 TYPE VAN DER WAALS MOLECULES
NOBUKIMI OHASHI AND JON T. HOUGEN
Takami and Jbrissenl have obs.;rved an infrared diode-laser spectrum of Ar-SiF 4 showing
complicated features which may arise from internal motions. Analysis of the spectrum is
hinder~d at present, however, by strong overlapping lines from the SiF 4 monomer. Kawashima and
Hirota2 have studied the microwave spectrum of Na-BE4 i, the gas phase. Although this spectrum
does not appear to show tunneling splittings in the ground vibrational state, such splittings
may well appear in vibrationaily excited states.
Motivated by these observations we have undertaken a theoretical study to parameterize
tunneling-rotational energy level expressions and predict tunneling splitting patterns in weakly
bound A-BX 4 type complexes, provided that the internal motions correspond to tunneling through
relatively high barriers separating the various equilibrium frameworks. Because the spherical
top subunit can internally rotate about axes pointing in a number of different directions, this
type of complex is well suited for application of the formalism originally developed for the
water dimer.
The number of frameworks between which tunneling occurs will depend on the equilibrium
geometry of the complex, possible numbers of frameworks being 4, 6, 12, or 24. The lowest
number of frameworks arises when the complex has the highest (C3v) symmetry, i.e., when atom A
is located at the center of a face of the BX4 tetrahedron, or directly above one vertex., The
highest number of frameworks arises when the complex has no symmetry, i.e., when the atom A is
located off-center on a face or not directly above a vertex. In the present study we consider
only the C3v case, with its four equilibrium frameworks. We further assume that the tetrahedral
structure of the BX4 subunit remains unaltered during the large-amplitude internal-rotation
tunneling motion.
In the talk we describe a coordinate system for the large-amplitude motion, together with
the associated G24 group theoretical formalism, basis set functions, and Hamiltonian matix. We
also present some possible two-parameter splitting patterns.
1
2M.
Takami and L. Jorissen, private communication.,

y. Kawashima and E. Hirota, 1990 Molecular Structure Symposium, Kyushu University, Japan.
Address of Ohashi: Department of Physics, Faculty of Science, Kanazawa University, Kanazawa 920,
Japan
Address of Hougen: Molecular Physics Division, National Institute of Standards and Technology,
Gaithersburg, MD 20899
84
TE8 (3:44)
MICROWAVE SPECTRUM AND STRUCTURE OF THE KETENE-ETHYLENE COMPLEX:, AN EXAMPLE OF THE
2* + 2w CYCLOADDITION REACTION
F J.,LOVAS, R. D. SUENRAM,
C.W. GILLIES, AND J. Z, GILLIES
The microwave spectrum of the CH2 CO--CH2 =CH2 complex was observed in a pulsed-beam Fourier
transform microwave spectrometer. In addition to the normal isotopic species, which exhibits a
b-type rotational spectrum and four states due to internal motions, complexes of ketene with
trans-CHD=CDH and CD 2=CH 2 have been observed and these also exhibit four states, while the
ketene-cis-CHD=CHD species exhibits two states. Spectral analysis yields the rotational
constants for CH2CO---CH 2-CH2 :

A = 7494.141(2) MHz, B = 2276.441(6) MHz, and C - 1966.992(6) MHz,
The structural analysis, assuming fixed monomer geometries, shows that the ketene unit lies
in the a,b-plane of the complex and the symmetry axis of ethylene is parallel to the c-axis,
I.e. the symmetry axis of the two units are crossed at 90', with a center of mass separation,
Rcm, of 3.46 A
Stark effect measurements for the normal isotopic species provide the dipole
moment components pa = 0 D, Mb - 1.376(1) D and pc a 0 D which are consistent with the
structural results. Further details concerning the tunneling motions and structure analysis
will be given. Comparisons with related complexes, such as ketene-acetylene, and cycloaddition
prototype species will be presented
Address of Loves and Suenram :. Molecular Physics Division, National Institute of Standards and
Technology, Gaithersburg, MD 20899
Address of C. W. Gillies : Department of Chemistry, Rensselaer Polytechnic Institute,Troy, NY
12180
Address of J. Z. Gillies : Department of Chemistry, Siena College, Loudonville, NY 12221
TEe (4:01)
MICROWAVE SPECTRUM AND STRUCTURE OF THE OC-SO2 COMPLEX
F. J. LOVA5 AND R. D. SUENRAM

The microwave spectrum of the OC-SO2 complex was observed in a pulsed-beam Fourier
transform microwave spectrometer and exhibits an a- and c-type rotational spectrum. In addition
to the normal isotopic species, the 34 S02 and 1 3CO substituted isotopic species were studied in
natural abundance. Spectral analysis yields the rotational constants for OC-SO2
A = 8869.377(3) MHz, B ; 1495.699(1) MHz, and C = 1332.206(1) M1Hz.
Further work is in progress
on the spectrum of the C18 0 isotopic form.

Stark effect measurements for the normal isotopic species provide the dipole moment
components A = 0.321(1) D, mb = 0 D and pc = 1.600(2) D. The structural

enalysis, assuming
fixed monomer geometries, shows that the CO unit and the symmetry axis of S02 lie in the a,cplane of the T-shaped complex and the oxygen atoms of SO2 are located symmetrically
perpendicular to the a,c-plane. The center of mass separation, Rm,, is 4.059(1) A and the C-S
distance is 3.506 A with the carbon atom participating in the van der Waals bond. Further
details concerning the spectral and structure analysis will be given.
complexes will be presented.
Comparisons with related
Addres f Lovas ald Suengram . Molecular Physics Division, National Institute of Standards and
85
TO0 (4:13)
COMPLEX.
ROTATIONAL SPECTRUM OF THE METHANE-WATER VAN DER WAALS
R..
S3IENRAhL G. T. FRASER, AND F. J. LOVAS
Using rotational constants obtained byrBusarow and co-workers in their ground bre&siing work on
the far infrared spectrum of the CH14 -H20' we have located nine J-~2-1 rotational transitions in
the region of 17-17.6 GHz using a pulted-nozzle Fourier-triansforms microwave spectrometer. A
careful analysis of first and second order Stark effects displayed by these transitions allows1 us
to confirm a number of the symesty state labels previously assigned by Dusatrow and co-workers
for some of the rotationail-internal rotor states observed. Electric dipole moments determined
A discussion of these Stark
from the various transitions range from pa, - 0.6 to 0.8 Debys.
effect measurements will be presented.
I K. L. Itusarow, R. C. Cohen, C. A..Schuttetnar, Y. T. Lee, and R. J., Saykally, 451th Sym., on
Mol. Spectrosc,, 1990, TAIO and private coinsunicstions.
Address of Suagram. FrAser. and Loa~s ,~ Moleculasr Physics Division, National Institute of
Stavdards and Technology, Gaithersburg, Maryland 20899, USA
TOl1 (4:30)
DEUTERATED-ArETYLENE DINERS, THE TU'1NELING MOTIONS OF (DCCD)2 , (DCCH) 2 ,,DCCD-DCCH, DCCH-DCCD,
HCCH-DCCD,, AND HCCH-DCCH FROM THEIR MICROWAVE SPECTRA
K. KATSUMURA, P.J
VS
R, D. SUENRAM
The rotational spectra of deuterated acetylene diners, which were produced in a molecular
beam at I K using It mixtures of HCCN, DCCI, and DCCD in Ar, were observed wKth a pulsed-beau
Fourier transform microwave spectrometer. All types of the dauterated acetylene diners in which
hydrogen-bond were, observed, i.e. (DCCD)2 , (DCCH)2 , DCCD-DCCH,
a D atom participates in thle
DCCH-DCCD, HCCH-DCCD, and HCCH-DCCH. Howovsr we could not detect any form of the mixed H/D
dimers in which the hydrogen atom is located in the hydrogen-bond. From the interconversion
tunneling spectra, the tunneling potential of (DCCD)2 was analyzed by using a one-coordinate
model (Fraser at al.1) and the potential depth was determined t? be V4 -35,577 cmQl which is
2.371 cm- 1 deeper than that of (HCCH)2 studied by Fraser at &I. . Also we applied a modified
version of the one-coordinate model was also applied to the other deuterated acetylene dimers.
A discussion of the observed spectra and tunneling model will be presented.
1C T Fraser, R D Suenram, F J. Lovas, A. S Pine, J, T. Hougen, W. J. Lafferty, and
Phys. 89, 6028 (1989..
J7.S. Nuenter, J. Chain.
:, Molecular Physics Division, National Institute of Standards and
Addres 2f Loam And Suenra
Seinan Gakuin University, Nishijin, Sewaraku, Fukuoka 814, Japan
Address of Mgts=V~rs
TE12 (4:47)
DISSOCIATION OF B STATE 12INDUCED IN VAN DER WAALS COMPLEXES
MlL BkE and W. Klemperer
Electronic predissociation of the B state of van der Waals complexes of 12 has been studied
via simultaneous optical absorption and laser induced fluorescence measurements in a planar jet
The complexing partner of 12induces mixing of the bound B state with nearby repulsive states to
induce 1-1bond cleavage and thus fluorescence queticlsang. Absolute values of fluorescence quantum
yiei-s ane obtained by normalizing fluorescence and absorption spectra for the complexes to those
of uncomplexed 12. The magnitude of the electronic state coupling has been probed as a,function
of the strength of the van der Waals bond by varying the complexing parner Of12
Address of Burke and Klemperer. Dept of Chemistry, Harvard Uni'.ers~ty. Cambridge, MA 02138
86,
TE13 (5:04)
STRUCTURE AND INTERNAL MOTION OF COMPLEXES OF NCCN WITH NCCN, NH 3,
AND H2 0
.
n, S. Lee, and W., Klemperer
Microwave and radiofrequency spectra have been obtained for the complexes of NCCN with
itself, with NH 3 and with H2 0. All three systems are T-shaped with the heavy atoms in a C2"
arrangement and all yield spectra perturbed by internal motion. The NH 3 subunit in NH 3-NCCN
exhibits nearly free internal rotation with respect to the NCCN framework, whereas the H2 0 sub.
unit in H2 0-NCCN has a moderate torsional barrier. In (NCCN) 2 the rotational spectrum appears
to be perturbed by a low-frequency bending vibratik , probably the vibration associated with the
inversion tunnelling observed in (HCCH) 2. NH 3-NCCN has - dipole moment of 1.96D with a
3.063A distance between the bonded nitrogen and the cyanogen center-of-mass. In (NCCN) 2 this
distance is 3.142A and the dipole moment 0.420D.
Address of Suni, Lee, and Klemperer: Dept. of Chemistry, Harvard University, Cambridge, MA
02138.
87
TF1 (1:30)
PURE ROTATIONAL TRANSITIONS INSOLID PARA HYDROGEN
Tliym and T. Oka
High resolution infrared spectroscopy of pure rotational and rovibraonal transitions in solid hydrogen has become an
area of increasing experimental and theoretical interest in our laboratory. In particular, the tetrahexacontapole induced AJ=6
pure rotational transition in solid para hydrogen has been observed to consist of three components I as a result of the interaction
2
of the molecule with the crystal environment.
In order to understand the observed spectrum and to plan future experiments to search for other possible transitions, we
use the first principles theory developed by Van Kranendonk 3 and others to calculate the expected splitting of an arbitrary
rotational level and the intensities of the corresponding transitions. We extend the previous calculation by including higher
multipole moments and higher order effects. Such a calculation is relevant in view of the high resolution and high sensitivity
attainable by laser spectroscopy.
IM. Okamura, M.-C.Chan, T.Oka, Phys. Rev. Let. 62, 32 (1989).
2
M.-C. Chan, T. Oka, to be published.
3
j.
Van Kranendonk, ,gli
xdgguj,
Plenum Press, New York, 1983
Address of Byers and Oka: Department of Chemistry and Department of Astronomy and Astrophysics, The University of
Chicago, Chicago, IL 60637-1403
TF2 (1:47)
CRYSTAL FIELD SPLITTING OF THE A J = 6 PURE ROTATIONAL W0(0) TRANSITION OF SOLID
HYDROGEN: THEORY AND OBSERVATION
MAN-HOR Ha AND TAKESHI OKA
The pure rotational W(AJ = 6) transition of solid parahydrogen has been studied using high resolution difference
frequency spectroscopy. In addition to the sharp feature reported in the previous work, t two new peaks were observed.
This triplet structure agrees with the prediction from group theory.2 These features were interpreted as theM evels in the
J = 6 state split by crystal field interactions, based on the fact that the relative intensities of these components vary
depending on the polarization of infrared source. Unlike the J = 2 roton, whose M splitting was interpreted by the roton
hopping model of Van Kranendonk,3 the J = 6 roton is relatively localized based on an order of magnitude estimation of
the hopping Hamiltonian. The observed splitting of )-0.01
cn -t was therefore explained by the anisottopic induction and
dispersion interactions of a localized J = 6 roton with the surrounding J = 0 molecules using the same treatment as the
case of the crystal field effect of a localized J = 1 molecule in an otherwise J =0 solid.4 The M value of each component
was assigned according to intensity 5 and energy calculations. The assignments, crystal field splitting, and spectral
linewidth will be discussed following this idea.
'M. Okumura, M.-C. Chan, and T. Oka, Phys. Rev. Let. 62, 32 (1989).
2
R. E. Miller and J. C. Decius, J. Chem. Phys. 59, 4871 (1973).
3
j. Van Kranendonk, Physica 25, 1180 (1959); J. Van Kranendonk, Can. J. Phys. 38, 240 (1960).
4S. Luryi and J. Van Kranendonk, Can. J. Phys. 57, 933 (1979).
5
T. K. Balasubramanian, R. D'Souza, R. D'Cunha, and K. N., Rao, Can. J. Phys. 67, 79 (1989).
Address of Chan and Oka: Department of Chemistry and Department of Astronomy and Astrophysics, the University of
Chicago, Chicago, IL 60637.
88
TF3 (2:04)
ANALYSIS OF THE NEAREST NEIGHBORING (nn) o-H2 PAIR TRANSITIONS IN THE FUNDAMENTAL Q.
BRANCH OF SOLID HYDROGEN: GROUP THEORY AND INTENSITY CALCULATIONS
MAN-CHOR CHAN AND TAKESHI OKA
A rich spectrum composed of hundreds of transitions with typical linewidth of -20 MHz has recently been
observedt inthe fundamental Q branch of solid p-H2 (containing-0.2% o-H2)using high resolution difference flquency
infrared laser spectroscopy. These features have been ascribed to the anisotropic electrostatic quadrupole-quadrupole and
crystal field splitting of the vibrational transition of a pair of interacting o-H 2 molecules. While we are far from good
understanding of the rich spectrum, attempts have been made to assign the transitions due to nn pairs of o-H2, based on
group theoretical considerations, and the observed frequencies and intensities. The symmetry group of an nn pair has
been constructed by extending the group theory of matrix isolated molecule developed by Miller and Decius. 2 The
transition intensities due to four different mechanisms were calculated based on the earlier theoretical studies of Harris,
Berlinsky, and Hardy. 3A discussion on the detailed analysis based on symmetry considerations, intensities calculations,
and the new observations of the dependence of polarization of the infrared radiation on the intensities will be presented.
1M.-C. Chan, M. Okumura, C.M.Gabrys, L.-W. Xu, B.D.Rehfuss, and T. Oka, submitted to Phys. Rev. Lett,
and J.C.Decius, J.Chem. Phys. 59, 4871 (1973).
2R.E.Miller
3A. B. Harris,
A.J.Berlinsky, and W.N.Hardy, Can. J.Phys. 55, 1180 (1977).
Address of Char and Oka: Department of Chemistry and Department of Astronomy and Astrophysics, the University of
Chicago, Chicago, IL 60637.
TF4 (2:21)
DYE LASER SPECTROSCOPY OF MOLECULAR HYDROGEN
DAVID FRqUSONJ
K, NARAHARI RAO, LEE LARSEN, and M. E. MICKELSON.
The Hs 4-0 S(1) and S(0) lines havo been measured at various pressures
in the range 200 Torr to 3000 Torr, using a ring dye laser, at an optical
path of 5.984 kilometers.
Initial analysis shows a possible non-linear
density ("pressure") shift of the 4-0 S(1) line at low densities: this is in
contrast to the usual straight line *xtrapotationl - 3 . The experimental setup also revealed an interesting interferrxice effect in White-type multiple
path absorption cells., A new method fo: multiple beam injection in a White
cell will also be described,
A measurement of the 5-0 S(1) line is being
attempted.
tA.R.W. McKellar, "The Signifieance of Pressure Shifts for the Interpretatiok
of H2 Quadrupole Lines in Planetary Spectra", ICARUS 22, 212-219 (1974).
2
Susan Lynn Bragg, "An Experimental Study or the Vibrational-Rotational

Spectrum of Molecular Hydrogen:, Ph,, D. Dissertation, Washington
University (1'81).,
3K., Narahari Rao, M. E. Mickelson, and 3., T. Trauger, 3. Mol,

85-98 (1990).
Structure, 217,
.............................................................................
Address of Ferguson and Rao:

Department of Physics, The Ohio State
University, Columbus, Ohio, 43210.
Address of Larsen and Mickelson:. Department of Physics and Astronomy,
Denison University
Granville, Ohio, 43023.
89
TF5 (2:38)
INDUCED INFRARED ABSORPTION SPECTRA OF THE DOUBLE TRANSITIONS H2 (v-O+1) + D2 (v-0+l)
C. T. W. HSIEH and S. PADDI REDDY
Collision-induced infrared absorption spectra of the double transitions of H2 (v-O-*l) and
D2 (v-0+1) have been observed at 77 K and 201 K for the first time in the spectral region
7000 - 8000 cm-1 . The spectra were recorded with a 2 m absorption cell for total gas densities
up to 550 amagat with partial gas density ratio of 1:1 of H& and D 2 at both temperatures. The
observed transitions at 77 K, for example, are interpreted in terms of the following transitions:
Q, (1,0) of H2 + Q1 (2,1,0) of D2,
Q, (1,0) of H2 + S1 (0)of D2,
Q, (1,0) of H, + S (1)of D2,
S1 (0)of H2 + Q, t2,1,0) of D2 , and
S1 (1) of H. + Q, (2,1,0) of D2 .
Analysis of the experimental absorption profiles will be presented using two different line
shapes proposed in recent literature. The absorption coefficients, line-shape parameters, etc.,
obtained from the analysis will be also presented. The present spectra of H2 + D2 will be
compared with those obtained for H2 at 77 K and D2 at 77 K in their first overtone regions and
the arising problems will be discussed.
Address:
Department of Physics, Memorial University of Nfld, St. John's, Nfld, CANADA, AIB 3X7
Intermission
TF'I (3:05)
ANALYSIS OF THE N',60 , 80 AND 9 BANDS OF CH 2DF
W.
-wi$lieA,
D.F. Eggers, W.D. Stork and M.C.L. Gerry.
In a previous paper,1 Lewis-&Bvan et al, outlined the assignment and analysis of the two stronger
fundamentals of CH2DF in the 9- 11 gm region, v5 and v6, together with weaker v9 fundamental. At that
time it was suggested that the inclusion of v8 would aid in the analysis of the data. In this paper we report
the progress of the analysis of the four fundamentals. The data were re-recorded using both a high
resolution BOMEM DA3.002 FT-IR instrument and a tunable diode laser. The diode laser was used to
improve the resolution, sensitivity, and signal to noise of the very weak rQ-branches of the v9
fundamental, first observed in the FT-IR spectrum.
The analysis has been extended to include the strong v8 fundamental. Molecular constants will be reported
for the ground state and all four excited vibrational states of the molecule.
I W. Lewis-Bevan, D.F. Eggers, W.D. Stork and M.C L. Gerry, Paper MF7 at the Forty-Fifth
Symposium on Molecular Spectroscopy, June 11-15, 1990.
Address of Lewis-Bevan and Stork: Department of Chemistry and Biochemistry, Southern Illinois
University, Carbondale, Illinois 62901-4409.
Address of Eggers- Department of Chemistry BG- 10, University of Washington, Seattle WA 98195.
Addres of Gerry: Department of Chemistry, University of British Columbia. Vancouver, B.C. V6T
1Y6, Canada.
90
TF'2 (3:17)
INFRARED DIODE LASER SPECTROSCOPY OF FORMYL CHLORIDE: THE v6
BAND
Dand
W. Lewis-Bevan
Formyl chloride is an unstable compound with a half life of approximately 30 minutes. The
molecule has been observed in the reaction of ozone with chlorinated hydrocarbons. In this study, formyl
chloride was prepared by the method of Takeo and Matsumura,1 in which formic acid was passed over
PCI5 at room temperature. Based upon low resolution studies,2 the V6 band at 932.3 cm-1 (H-C out-ofplane bend) should be perturbed, presumably by a cor..lis interaction with with the v4 fundamental (C-Cl
stretch) which is a very intense perpendicular band at 739 cm-1. The v6 band, which is a pure C-type
band, is very weak and lends itself to study under the high S/N of the diode laser. The results of the
analysis and assignment will be discussed.
I H. Takeo and C.Matsumura, Y.Chem. Phys. 64, 4536 (1976)
2 I.C. Hisatsune and J.Heicklen, Canad. J. Spectrosc. 18, 77 (1973).
Address of Kristiansen and Lewis-Bevani Dept. of Chemistry and Biochemistry, Southern Illinois
University, Carbondale, Illinois 62901-4409
TF'3 (3:29)
ANALYSIS OF THE CORIOLIS COUPLED 4 AND 6 BANDS OF DBF 2
W.D.Stork and W. Lewis-Bevan
A previous study on the normal species, HBF 2,1 indirectly estimated the position of the unseen inplane bending fundamental, v6 via a small Coriolis perturbation. In an attempt to observe this fundamental
directly, the deut rated analogue, DBF 2, was prepared in situ and its infrared absorption spectrum was
recorded between 700 and 920 cm-1 using a high resolution Bomem DA3.002 FT-IR instrument. The
strongest band in this region is the D-B out-of-plane bending fundamental, v4. This type-C band is
heavily perturbed via a Coriolis interaction. The nature of the perturbation has been established together
with the assignment of transitions from the very weak type-A, D-B in-plane bending fundamental, v6, the
other fundamental involved inthe perturbation.
The results of the assignments for both the v 4 and V6 bands will be discussed, including the
evaluation of ground and upper state rotational constants for both D11 BF2 and D'0 BF2. The nature of
some observed perturbations will also be discussed.
IM.C.L. Gerry, W. Lewis-Bevan, D J.MacLennan, AJ. Merer. and N P.C Westwood, J Mol
Spectrosc 98. 143 (1986)
Address of Stork and Lewis-Bevan: Dept of Chemistry and Biochemistry, outhem Illinois University,
Carbondale, Illinois 62901-4409
91
TF'4 (3:41)
AIN1JJO CALCULATION OF VIBRATIONAL ABSORPTION AND CIRCULAR
DICHROISM SPECTRA USING MP2 FORCE FIELDS: ASSIGNMENT OF THE
VIBRATIONAL SPECTRA OF 2-OXETANONE, 4-METHYL AND 3-METHYL-2OXETANONE
C
K.J. JALKANEN, F.J. DEVLIN AND P.J. STEPHENS
The vibrational absorption spectra of 2-oxetanone, and Its 4- and 3-methyl
derivatives and the vibrational circular dichroism (VCD) spectra of 4- and 3-methyl.2oxetanone are predicted using harmonic force fields calculated at the MP2 level of
approximation, The results are compared with the predictions of SCF harmonic force
fields and with available experimental data. The spectra calculated using 6-31G and
6 -31 G' MP2 force fields lead to nearly unambiguous assignment of the experimental
spectra of 2-oxetanone, 4-methyl-2-oxetanone and 3-methyl-2-oxetanone.
Adrens for Chabalowski: U.S. Army Ballistic Research Laboratory, Aberdeen Proving
Ground, MD 21005-5066.
Address for Jalkanen. Devlin and Stephens: Department of Chemistry, University of
Southern California, Los Angeles, CA 90089-0482.
TF'5 (3:58)
AS I1TO CALCULATION OF VIBRATIONAL ABSORPTION AND CIRCULAR
DICHROISM SPECTRA USING MP2 FORCE FIELDS: CONFORMATIONAL
ANALYSIS OF METHYL GLYCOLATE AND METHYL LACTATE
R. B' IRSI, FJ. DEVLIN, C. CHABALOWSKI AND P.JLSTEPHENS
The vibrational absorption spectra of methyl glycolate and lactate and the
vibrational circular dichroism (VCD) spectrum of methyl lactate are predicted for several
conformers of each molecule using harmonic force fields calculated at the MP2 level of
appro :imation. The results are compix.ft' with available experimental spectra. The
spe',ra calculated using 6-31G or 6-31G . MP2 force fields permit the dominant
solution conformers of methyl glycolate and lactate to be unambiguously identified.
AddrAss for Buri. Daylin and Stenhens: Department of Chemistry, University of
Southern California, Los Angeles, CA 90089-0482.
Address for Chabalowski:
U.S. Army Ballistic Research
Aberdeen Proving Ground, MD 21005-506.
Laboratory,
TF'6 (4:15)
FORMALISM FOR THE CALCULATION OF ATOMIC POLAR AND AXIAL TENSORS
USING LOCALIZED MOLECULAR ORBITALS
I.,. BOUMAN, A.E. HANSEN AND P.J. STEPHENS
Expressions for atomic polar and axial tensors are denved via the Random
Phase Approximation (RPA) permitting the use of non-canonical molecular orbitals,
including localized molecular orbitals. In the case of the atomic axial tensors, these
expressions permit the use of different gauge origins for individual molecular orbitals
Specific expressions resulting from the Local Origin Gauge (LORG) of Hansen and
Bouman are presented The Localized Molecular Orbital algonthm of Nafie and
coworkers for atomic axial tensors is shown to be an approximation to the LORG
expression.
An efficient methodology for the calculation of atomic polar and axial tensors
using localized molecular orbitals has been implemented within the RPAC program.
Preliminary results obtained for several small molecules will be presented
Address for Bouman Department of Chemistry, Southern Illinois University,
Edwardsvilie, iL 62026
Addres for Hansen: Department of Physical Chemistry, H C. Orsted Institute, DK-21 00
Copenhagen 0, Denmark
Address for Stephens* Department of Chemistry, University of Southern California, Los
Angeles, CA 90089-0482
92
TF'7 (4:32)
MODELLING THE POTENTIAL ENERGY HYPERSURFACE OF THE HYDROGEN
BOND HCN-HF
A. Ouinones G. Bandarage, X R. Lucchese and J. W., Bevan
Initial modelling of the intermolecular potential hypersurface of the
hydrogen bond dimer HCN--Hr is reported. Extensive experimental rovibrational
data associated with dimer fundamentals, overtones and combination bands
allowed us to obtain a pseudo-triatomic intermolecular potential after averaging
over vibrations involving the HCN fragment. This inverted potential was tested by
a variational calculation of the bound states. The experimental results used in the
inversion are reproduced to high accuracy. Ab-initio potential energy surfaces(MP2,
TZ2P) were calculated for similar a model, and the bound states evaluated using the
same variational calculation. A comparison of these results will be presented.
Chemistry Department, Texas A&M University. Collee Station. Texas 77843
TF'8 (4:49)
INVESTIGATION OF RELATIVISTIC EFFECTS IN HYDROGEN BOND
INTERACTIONS: OC-HI
A. Suckle) ,+ , Z. Wang, G and*aW, R. R. Lucchese*,
A. C. Legon , and J. W. Bevan*
The hydrogen bond OC--HI has been characterized by high resolution
microwave and Infrared spectroscopies in supersonic seeded molecular jets. Ground
state molecular parameters determined by microwave pulsed FTIR supersonic jet
techniques include:
Bo (MHz) - 900.9522(0)
CN (kHz) = 0.94(08)
X(MHz) - -1346.238(13)
DI (kHz) - 2.519(0)
X1 (kHz) = -8.27(31)
and derived quantities:

r(C-I)=4.285A
estimated from these analyces.
a=24.80
ka(Nm - 1) = 1.71 can be
Infrared diode laser investigations provide a band origin frequency vo of V2

C O stretching vibration at 2148.549040(29) cm - 1corresponding to a blue shift of
5.27728(37) cm "4 relative to free monomer CO. Excited state B2 = 898.2728(33) MHz.
and Dj( 2 ) = 2.614(24) kHz. are evaluate ,. Experimental results and ab-initio
calculations are used to investigate the influence of relativistic effects in this
complex.
*Chemistry Department. Texas A&M University. College Statlon. Texas 77843
*.Christopher Inggld Laboratories, Chemistry Department, University College,

Londono London WCl HOA, U.K.
93
TG1 (1:30)
Radiative Transition Probabilities for all Vibrational Levels in the Xl
NTzu L. Z2uik,
William C. Stwalley,
"
State of Hi
Stephen R. Langhoff, G, L. Valderrata and Michael J.
Berry
With the complete potential energy curve and dipole moment function at all internuclear distances R, the calculation of dipole moment matrix elements is possible for any vibration-rotation transition desired.
We use an improved potential energy curve for the Xle state of HF. It is based on the spectroscopically-determined potential of Coxon and Hajigeorgioul plus the proper long-range behavior determined by including both dispersion and exchange effects.2 The dipole moment
function of this work is obtained from CASSCF/MRCI calculations for all R.:
We report dipole moment absorption matrix elements and Einstein A spontaneous emission coefficients for the vibration-rotation bands within the Xlr state of HF for all v - 0 - 19 observed levels and the v - 20 unobserved level.
SJ. A. Coxon and P. G. Hajigeorgiou, J, Mol., Spectrosc. i4Z, 254 (1990).
W. T. Zemke, W. C, Stwalley, J, A. Coxon and P. G. Hajigeorgiou, Chem.. Phys
412 (1991).
Lett. 177,
Addresso Znak: Department of Chemistry, Wartburg Collage, Waverly, IA 50677

Addressg
xal*X,: Center for Laser Science and Engineering, and Departments of Chemistry
and Physics, University of Iowa, Iowa City, IA 52242.
Address f ngzboLf: Ames Research Center, NASA, Moffett Field, CA 94035
szrama r Al=: Laser Applications Research Center, Houston Area Research
orf
Center, 4800 Research Forest Drive, The Woodlands, TX 77331 and Department of Chemistry,
Rice University. Houston, TX 77251
TG2 (1:47)
THE MANY-LINE SPECTRA OF OH AND OD NEAR 1850 A.
J.A. COXON, F, HOLLAND, AND K.P. HUBER.
We have observed the complex VUV spectra of OH and 00 near 1850 A1 In emission from a corona discharge through supersonically expanding mixtures of H20 or D20 with He or Ar. The emission is paiticularly strong in the presence of He; under these conditions the spectrum produced
with D20 completeiy changes in character and reveals a regular lower-state progression of redshaded bands. They arise in transitions from a single 2li vibronic level near C2 + to v"=13...
18 of the X2 Ri ground state of OD, extending the observations of the ground state potential to
within 2350 cm-1 of the 3P + S dissociation limit and providing the first experimental evidence
for an excited 2H state of the hydroxyl radical, In all probability the spectra represent the
strongest of several 2 _2R transitions predicted by van Dishoeck et al., 2 the raoiative behavior of the loosely bound upper state being strongly influenced by overlapping Rydberg states
of the same symmetry and by the unstable 21 state from 1D + S dissociation products.
1A, Michel, Z, Naturforschg, 12 a, 887 (1957); P. Felenbock and J. Czarny, Ann, Astropnys. 27,
244 (1964).
E.F, van Dishoeck and A. Dalgarno, J. Chem. Phys. 79, 873 (1983); E.F. van Dishoeck, M.C. van
Hemert, P.C. Allison, and A. Dalgarno, J, Chem., Phys, 81, 5709 (1984),
Canaca
Address of Coxon: Dept. of Chemistry, Dalhousie University, Halifax, Nova Scotf,
63H 43.
Address of Holland: -orscnungszentrum Julich GmbH, Inst. fir Atmosph~rische Chemie, 0-570
Jblich, Germany.,
Address of Huber. Herzoerg inst, of Astrophysics, National Research Council, Ottawa, Ontario,
Canada KIA OR6.
TG3 (2:04)
J-DEPENDENT LIFETIMES OF NO(B2),7
G. E OADD, RMZ== AND T. G. SLANGER

Homogneous inraction between the Rydber C 'Iand val
B211 states of NO leads to both intersting
specoscopy anddifficult interpttion of radiave pperties, made moi compicated by plredii

We have perfmned omtionally resolved LIF studies of the radiative popeties of the v-7 vibrational level of the 211
state of NO from J,0.5 to J=17.5. Thee ty of dat wre obtained: (1) fuecenwexcitation spectra to investigate
the motional dependence of bands i. the B.X 7.v" peuuon, (2) dispeted fluorescence spectra frm excitation of
specific Jlev, and (3)radiative lfetimes a functions of .
statee 30 cnrl orme below C(0J). They have l fetim in the ranp 200 to 700 ns,
The01/2 sublevelsof the B(7)M
with a modest deese a die dissociation limit is cross at J7.5, The J-depoendence of the litimes and of the excita-
tion and fluorscme spectra lluame the influence ofdistant Intmrction with the C-sate (m our previous study1 of the
lower v.0-6 levels).
The 0=32 sublevels of B(7), which intersect the two 01 components of C(O) near J-2.5.4.5, have much shorter decay
liftimes for low Jvalues, about 40 ns, due to strong localized Interaction with C(0). The decay rate decreases rapidly
as Inreases, metngwith the values obtaned for 0=1/2 by J=lO.5
Rasuh support by NSF
tO. E. Gtd and T. 0. Slanger, J. Chem. Phys. 92,2194 (1990).
ddft of Humta S
on
addmu of ad
mMolecular Physics Laboratory, SRI Intmational, Menlo Park, CA 94025

CSIRO Div. of Appl. Phys., Lndfleld NSW 2070, Australia
TG4 (2:21)
HypWINZ STRUCTURE KIASMUKNTS jN THE A31l(1)
*-
X1Z ELECTRONIC TRANSITION OF
I"Cl NEAR THE DISSOCIATION LIMIT.

T. J. SLOTTFEP.EACK, J. R. JOHNSON,
K. C. JANDA, D. W. PRATT and C. N. WESTERN
Vibrational levels near the dissociation limit of the A3f(l) electronic state
of 13Cl have been studied using fluorescence excitation techniques. By using a
single mode ultra high resolution ring laser and a w.ll collimated molecular bean,
the hyperfine structure due to both the Iodine (I - 5/2) and Chlorine (I - 3/2)
nuclei have been resolved. Calculation of the high energy vibrational
vavefunctions, using a R.K.R level of theory, indicates that a large portion of a
vibrational period is spent by the tvo nuclei at internuclear separations greater
thav their total van der Waals radii. This observation will be the basis for a
discussion of the observed trends in the molecular electronic quadrupole (eQq0 and
eQq 2 ) and magnetic hyperfine (a) constants in terms of the atomic orientations as
a function of internuclear separation.
Work supported by NSF.
Address of Slotterback. Janda. and Pratt: Department of Chemistry, University of

Pittsburgh, Pittsburgh, Pa. 15260.
Address of Western: Department of Chemistry, University of Bristol, United Kingdom.
address of Johnson: Thompson Electronics, Dallas, TX.
95
TG5 (2:38)
OBSERVATION AND ANALYSN OF ION-PAIR TRANSITIONS OF 12INA
FREE-JET EXPANSION.
J. Tellinghulsen, X.Zbng. S. Fel, and M. C. Heaven.
The A' state of 12 was observed for the first time in a free-jet
expansion, where it was prepared by ArF laser excitation Of 12/Ar
mixtures close to the nozzle'. Twenty seven bands in the v", 0
progression of the D' - A' transition were studied by laser excitation
spectroscopy, leading to the following Improved constants (cm"1 ) for
the A' and D' states:
80" 0.028054, Be' = 0.020528, ae' . 5.3x10- 5 ,
c' ,, 103.953, oexes' 0.2097, weye ' a 2.087010-4 .
Many bands of the 0 - A transition have also been observed . These
originate from A, v" , 0, and terminate on levels with 25'v'S88 of
the P state. Full analyses of both band systems will be presented.
1. J. Tellinghuisen, S. Fel, X. Zheng, and M. C. Heaven, Chem. Phys. Left.
M..,
373 (1991).
Addrs nf Tellnghulsln: Department of Chemistry, Vanderbuilt
University, Nashville, TN 37235.
Addrslm of Zhino . Ful. and Heaven: Department of Chemistry, Emory
University, Atlanta, GA 30322.
TG6 (2:55)
LASER INDUCED FLUORESCENCE SPECTRUM OF BIF (A-X)
MATTHEW BONN, CHRIS BERST, AND ERNEST A.,M
A flow tube apparatus employing a high energy discharge has recently been
fabricated to allow the production and observation of thermodynamically
unstable materials.
A high voltage discharge has been passed through a
mixture of trimethyl bismuth (TMB) and sulfur hexafluorlde (SF6) to produce
ground state BIF(X). From the spectrally resolved chemiluminescence, bands
characteristic of the BIF (A-X 1-0, 2-5, 3-1, 4-2) transitions were observed
in the region 4250-4750A. Laser induced fluorescence (LIF) spectra of the
(A-X) transitions were obtained with the use of an excimer pumped dye laser
(using Stilbene j3
dye). Initial LIF measurements were made using a laser line
width of 0.2 cm" . A comparison of the experimentally determined spectrum with
a synthetic spectrum calculated using the constants of Jones and McLeanl
indicated that the (A-X 1-0) transition of BiF was being excited.
The
intensity of the LIF was studied as a function cf reagent gas pressures and
d lay times between the high voltage arc and the laser pulse. Rotational
temperature measurements were made using an etalon which reduced the laser
linewidth to 0.04 cm- . Twenty shots were averaged per data point and a total
of 1000 data points were taken for the (1-0) transition. The rotational lines
were found to be in Boltzmann equilibrium with rotational temperatures near
400K. Rovibronic constants calculated from the LIF measurementr will be
reported and discussed.
IW.E. Jones and T.D.McLean, J. Mol. Spectrosc 90 481 (1981)
ADDRESS:, PL/ARDJ, PHILLIPS LABORATORY,; KIRTLAND AF BASE, NM 87117-6008
Intermission
96
TG7 (3:25)
HIGH RESOUTION FOURIER TRANSFORM SPECIROSCOPY OF SUPERSONICALLY COOLED CN
RADICAL
Brent. D. Rehfuss, M.JIih Terry. A. Miller and V. E. Bondybey
We have recently acquired a high resolution Fourier usfoim spetomJeer with the pnmy i
of
studying molecular emission spectra, pmnkularly in the infrared region. If one wished to design a molecule for testing
and optimizing the perfomance of a specumetr over a wide specrl region, one ould hardly conceive of a better
one than the CN rdicl. CN is probably the most studied diaomic free rdical, and its po
have been
previousl investigated, icluding arecent observation by Vaida and c-workers.1

e CN radical was pmoduceda
icoona 1isch
of ac itleentrained inan inert carrer gs, argon or
helium, and expanded through a0.2 mm o= Stagnaon pressures of 10- 20 psi were used Under thes
conditions the pressures in the chamber during operation were about 0.5- I Tor.The nozzle was formed from a thick
walled glass capillary, nrowed at one end to provide the desired sihe orfice. The anode consisted of a sharpened 2
mm diameter stainless stel wire The metal tubing connecting the vacuum chamber to the pump, which was held at
round potential, served as the cathode. The anode was held at 3000 V with a discharge current of typically 4.5 mA.
Vibrational levels of the B - X transition have been observed up to v = 14 and rotational constants have been
determined. The 0 - 0 transition shows evidence of a dual oemperamum, that most likely coresponds to two distinct
fonnation mechanisms of the electronically excited B sate molecules. Vibrational levels of the A - X transition have
also been observed up to v w 16 and the av =-I,-2, and -3 bands extend well into the near IR down to 3000 cm -1,
Attempts to observe the X state vibrational emission are ongoing.
I E. C. Richard, D. J. Donaldson and V. Vaida, Chem. Phy
Lest. 157, 295 (1989).
Addreu of RehfuL Sub and Miller Lasr Spectroscopy Facility, Department of Chemistry, The Ohio State
University, Columbus, Ohio 432 10.
M ofg~
Germany.
ybey: Institut fur Physikalsche Chemie der Technischen Universita, Munchen, 8046 Garching,
TG8 (3:42)
MICROWAVE SPECTROSCOPY OF THE Vu3-10 LEVELS OF CN(X
2r+
jj,.J. , S. Yamamoto, S. Saito, and K. Kuchitsu

The fine structure and hyperfine coupling constants were determined by an
analysis of the microwave spectrum of the 12CN(X 2 +), v.3-10 levels.
For
example, those for the v=10 level were determined as follows (in MHz):
B=51385.864(10), D=0.19606 (fixed), Y=156.777(14), b=-25.841(66), c=60.70(21),
and eQq=-O.171(68), where values in parentheses denote the standard errors.
The analysis of the spin-rotation constants, together with the reported
values for the 13CN(X 2 Z+),
v=0-9 levels,
showed that the second-order
perturbation approximation was insufficient for the 12CN(X2E+), v=5-10 levels.

The electronic structure of the CN(X 2 + ) state was studied on the basis of an
analysis of the vibrational dependence of the hyperfine constants, where the
free atom comparison method was found to be insufficient.
H. Bogey, C. Demuynck, and J.L. Destombes, Chem. Phys. Lett. 102, 141 (1986).
Address of Ito and Kuchitsu:
Department of Chemistry, Nagaoka University of
Technology, Nagaoka 940-21, Japan.

Addressof_ Yamamoto and Saito:f
Department of Astrophysics, Faculty of Science,
Nagoya University, Chikusa-ku, Nagoya 464, Japan
97
TG9 (3:59)
PHOTOFRAGMENf SPECTROSCOPY OF CS2 AT 2M6-200nm
CarolineStarr: and John Hepburn
The photofragnentation of CS2 in the *egion 206-200nm has been studied under supersonic molecular beam
condition, with the S atom poducts being de:t,,d by vacuum ultraviolet laser-induced fluorescence. The excitation spectrum for the S(ID) and S(3 P2 ) products can be measured by scanning the photolysis laser over the B 11:
absorption system. These spectra provide information on the spectroscopy and dynamics of the
(B 2 ) -X1
predissociating B state.
Address: Centre for Molecular Beam and Laser Chemistry, University of Waterloo, Waterloo, Ontario N2L3G1,
Canada.
TG10 (4:16)
HIGH RESOLUTION SPECTROSCOPY OF NA
STEPAN RAICOWSK
AND WOLFGANG E.
BY CW RESONANT TWO-PHOTON IONIZATION
RAST
Na clusters are generated in a seeded supersonic molecular beam. Na3 molecules

are resonantly excited by a cw single mode dye laser and subsequently ionized by
a cw Argon ion laser. The Na3 + signal is detected through a quadrupole mass
spectrometer.
In this way, spectra of the B-X transition of Na3 around 620 nm were recorded
with linewidths of 0.1 to 1. GHs. The rotational transitions exhibit different
hyperfine splittings which are resolved for part of the lines.
First results for the rotational constants from an analysis of the spectra with
model Hamiltonia,.s will be reported. In addition, we are setting up an opticaloptical double resonance experiment in order to label several rotational
transitions.
Address of authors: Dept. of Physics, The Pennsylvania State University,

University Park, Pa.16802
TG11 (4:28)
ROTATIONAL, FINE, AND HYPERFINE STRUCTURE OF Ar-OH VAN DER WAALS COMPLEX
Bor-Chen
A. Miller
David W. Cullin, James M. Williamson, Lian Yu, Brent D. Rehfuss, and Terry
Last year, we reported the observation of the rotationally resolved spectrum of Ar-OH. 1
In our spectrum, we also can observe the fine and hyperfine structur.i of Ar-OH, which is quite
different from that of OH radical. We have finished the analysis of the rotational, fine, and
hyperfine structure of the Ar-OH pure van der Waals stretch bands (A bands). The results show
the electronic excited state of Ar-OH is a Hund's case (b)a 5 rather than the Hund's case (b) of
OH. The Fermi contact constant and spin-rotation coupliag constant of Ar-OH are 724(12) N-z
and 28(12) MHz respectively. Compared to those parameters in OH, the Fermi contact constant
of Ar-OH decrepes by about 7%. On the other hand, the spin-rotation coupling constant of ArOH is about 10" of that of OH. The details of this analysis will be discussed.
1B.-C. Chan& D. W. Cullin, J. M. Williamson, B. D. Rehfuss, L. Yu, and T. A. Miller, 45th
Symposium on Molecular Spectroscopy, The Ohio State University, June 11-15, 1990, Columbus,
Ohio, Paper TH 5
Address of Authors: Laser Spectroscopy Facility, Department of Chemistry, The Ohio State
University, 120 West 18th Avenue, Columbus, Ohio 43210
98
TG12 (4:45)
FLUORESCENCE EXCITATION AND RESOLVED EMISSION SPECTRA OF
SUPERSONICALLY COOLED A120
Ming-Fang Cal, Chr
her C.ar
Terry A. Miller, and Vladimir E. Bondybey
The triatomic oxide, A120, was prepared by oxidation of laser vaporized aluminum,
or by vaporization of alumina. Both fluorescence excitation and wavelength resolved
emission spectra were taken of a transition located near 38249 cm"1 . These spectra are
consistent with a linear, centrosymmetric Al-O-A structure. Analysis of the spectrum yields
an AlO bond length of 0.164 nm and values of 525 cm*1 (E +), 99 cm-1 (H), and 992 cm- 1
(E +) for the ground state fundamental vibrations, whict are in good agreement with
theoretical values.
University, 120 West 18th Avenue, Columbus, OH 43210
Address of Bondybev:Institut ffir Physikalixche Chemie, T. U. Mtinchen 8046 Garching,
Germany
TG13 (4:57)
LASER IN1UCED FLUORESCENCE AND STIMULATED EMISSION PUMPING
OF CD1
WeiLXie and Hal.Lung Dal
Laer Induced Fluoroeiece (LIP) and Stimulad Emissio Pmping (SEP) ar used to
characterize the CD2 W'A, bB rovibronic transitions. CD is generated from
photolysis of d1-ketee. Rotational constants and vibrational term values of both
electronic states have been determined. Perturbations to the a state rotation-vibration
level energies caused by singlet-triplet coupling appeared to be mor prominent in CD 2
than in CH1. The ratio of the AK,=3/AK=l transition intensities is compared with the
ones of the CH2 transitions. This slows us to assess the importance of the
Renner-Teller effect in inducing the abnormally strong AK=3 transitions.
Addrss: Department of Chemistry, University of Pennsylvania, Philadelphia, PA
99
WA1
STRATOSCOPY: THE INTEFr EIAR CONNCTO...
....... 35 mini.
ENC HERBST, Department of Physics, Duke University, Dwthanm, Nouth Carolina, 27706.
WA2
MODELING VIBRATION-ROTATION TN SPHERICAL TOP
MOLECULES: THEORY AND PRACTICE..........................
35 mini.
JP.CHMP0t Laboratoire de Spectionomle Moleculaire et hnstrnic mtaton Laser,

Universite de Bourgogne, Dijon, France.
INTERMISSION
WA3
THEORETICAL ANALYSIS OF ROVIBRATIONAL STRUCTURE. QUANTUM
BIFURCATIONS AND CATASTROPHES.
B.I.ZHILINSKII
Review of recent studies on qualitative phenomena in excited

isolated molecules [1-4] will be given.
Modifications of energy spectrat and intramolecular dynamics under
the variation of strict or approximate integrals of motion are
studied theoretically for different molecular problems. New types
of qualitative phenomena appropriate for the quantum systemis with

a snaill number of degrees of freedom are predicted and classified
via simultaneous using of bifurcation (catastrophe) theory and
group theoretical approach.
Manifestation of quantum bifurcationis (catastrophes) in high
resolution molecular spectra is discussed on different examples
of concrete molecules. The importance of the approach developed
for the prediction of the crucial points for further eixperimental
study is evidenced.
[I] I.M.Pavlichenkov. B.I.Zhilinskii, Ann.Pays.1U4. 1 (1988)
(2] B.X.Zhilinskii, Chem.Pays. 137, 1 (1989)
(3] D.A.Sadovskii, S.I.Zhilinskii. J.P.Champion. G.Pierrs,
J.Chem.Phys. 92, 1523 (1990)
(4] V.M.Krivtsun, O.A.Sadovskii, S.I.Zhilinskii, J.Mol.Spectrosc.
139. 126 (1990)
Address of S.I.Zhilinskii: Chemistry Department, Moscow State
University, Moscow 119899 USSR
WA4
SPECTROSCOPY BY AB INITIO QUANTUM CHEMISTRY
NIHOLA . ADY
It is now possible to calculate by analytic methods first, second, third and fourth derivatives of the Self
Consistent Field energy. It is also possible to calculat first and second derivatives of the MP2 energy, and the first
derivative of mome sophisticated methods such as Coupled Cluster theory. We give evidence to comnd that MP2
(or CC) methods should be used for the quadratiz- force field and SCIF for the anharmonic field.
We use second order perturbation theory to calculate the spectroscopic constants (with SPECTRO).
Applications will be reported.
~iAgM
Department of Chemistry, University of Cambridge, CAmbirge CR2 lEW, England
100
WA5
TENTATIVE IDENTIFICATION OF (H2 )2 DIMER EMISSION IN THE 2-MICRON AURORAL
SPECTRUM OF JUPITER
L. M. TRAFTON AND J. K. G. WATSON.
The auroral emission spectrum of Jupiter is normally confined to small areas near the north and south poles,
but on two occasions in September and November 1988 much more widespread activity was observed in the
2-pm wavelength region. The lines observed in this global.scale activity are diierent from those of H3 and
H3 in the normal auroral emission at this wavelength, and were different on the two different occasions in
1988. From comparisons with laboratory absorption spectra 2',, it is suggested that these lines are due to the
dimer (H2)2, observed in emission for the first time. The November 1988 lines have unstable upper levels
with I > 2, while the September 1988 lines have bound upper levels with V5 1. The proposed explanation of
these unusual relative intensities is that the November lines were formed by inverse predissociation H; + H2
- (H2)2] - (H2 )2 + hy at a level in the atmosphere where the pressure is sufficient to favor the two-body
process over normal auroral quadrupole emiwioion hom the excited monomer H;, whereas the September lines
were from a higher-pressure level which allows the three-body process Hj + H2 + M - (H2 )2*+ M -, (H2 )2
+ hv + M, where M is probably H 2 , to be dominant. This interpretation suggests that widespread auroral
activity can be confined to different pressure levels on different occasions.
1. A. R. W. McKellar and H. L. Welsh, Can. J., Phys. 52, 1082-1089 (1974).
2. A. R. W. McKellar, J., Chem. Phys. 92, 3261-3277 (1990).
Address Liah
:, McDonald Observatory and Department of Astronomy, University of Texas at Austin,

Austin, TX 78712.
eo
: Herzberg Institute o( Astrophysics, National Research Council of Canada, Ottawa, Ontario, Canada KIA OR6.
101
WEI (1:30)
CARBON CAGE RESEARCH AT RICE UNIVERSITY
An overview of research at Rice on carbon cage molecules will be presented. This research
involves several different laboratories and over a dozen investigators. The emphasis will be placed on
the spectroscopic end chemical physics results obtained, primarily in the laboratory of R. E. Smalley.
In particular, molecular beam spectroscopies of C60 and C60 + are being investigated by resonance
enhanced two photon ionization (R2PI), by photoelectron spectroscopy of C60- and by
photofragmentation of van der Waals complexes of C60 and Coo+ . It is found from the photoelectron
spectrum of C60 and C70 -that the lowest triplet states of C6o and C70 are about 1.7 and 1.6 eV above
the ground singlet electronic state, respectively. By time-resolved R2PI probing, the lifetimes of these
states, when prepared by 4.03 eV excitation, are 42 and 41 jps for Coo and Co respectively. The van der
Waals complex, Coo+.Ar can be prepared in two different ways and exhibits remarkably different
photofragmentation properties depending upon the method of preparation. Ongoing work is aimed
at obtaining the electronic spectra of very cold C60 and C6o by R2PI.
Address of Curl: Department of Chemistry, Rice University, Houston, TX 77251.
WE2 (2:03)
Ohio State University Symposium on Molecular Spectroscopy
June 17-21, 1991
Title:
From Interstellar Dust to Fullerenes
Author:
Wolfgang Kr~tschmer, Max-Planck-Institut fOr Kernphysik
PO Box 103980
D-6?00 Heidelberg
Germany
Abstract:
During the work in which we attempted to simulate the strong
interstellar 217 nm absorption by laboratory produced soot, we
noticed UV absorptions which turned out to belong to fullerenes
formed along with the soot. This discovery opend the way to
produce the fullerene molecules C60 , C7 0 , and (with a much
smaller yield) also larger species in gram quantities. As the
most abundant fullerene we obtained the soccerball shaped C60
molecule. After extraction from the soot, the fullerenes can be
prepared into various ways, e.g. in the form of vapour,
amorphous coatings, or crystalline solids, and thus studied in
much geater detail than was prevoiusly possible. A status report
of our work on the UV and IR spectra of fullerenes will be
given.
102
WE3 (2:36)
C6 AND C60N CONPLEXES; THEORETICAL TREATMENT OF ELECTRONIC STRUCTURE, IONIZATION
POTENTIALS, AND EXCITATION ENERGIES
RUSSELL N. PITZER
Restricted Hartree-Fock ab initio calculations using relativistic core

potentials were performed on C6o and CJM (N-K, Ca, Mn, Cs, Ba, La, Eu, U)
complexes with N as the central metal atom. The icosahedral symmetry was used
to great advantage in the calculations. The ground and excited states of both
neutral complexes and their positive ions were studies, and the population
analyses for the ground states of the complexes were obtained. The C60 cage
accepts one or two electrons from metal atoms in a formal sense, but the actual
charge is usually less. Electrons in large-radius s orbitals on the metal atom
tend to move outward to the carbon cage or inward to smaller-radius d orbitals
on the metal atom. For the larger metal atoms, ionization occurs from a cage
orbital so that the ionization potentials of these complexes are almost constant.
Coworker&: Agnes H. H. Chang and Walter C. Ermler

Address of Chana and Piltzer: Department of Chemistry, The Ohio State University,
120 West 18th Avenue, Columbus, OH 43210
Address of Ermler: Department of Chemistry and Chemical Engineering, Stevens
Institute of Technology, Hoboken, NJ 07030
Intermission
WE4 (3:20)
THE DISCOVERY OF C 6 0 , THE THIRD
CHEMISTRY ON EARTH AND IN SPACE
H.W.KROTO
FORM
OF
CARBON,
AND
ITS
IMPLICATIONS
FOR
The apparent stability of C 6 0 Buckminsterfullerene was originally discovered

during a study of the rble of carbon chemistry in space and its spheroidal
hollow cage structure has now been confirmed by some down-to-earth experiments
in the laboratory., It is difficult to accept, but it appears that this third
form of carbon has been forming spontaneously under our noses since time
immemorial. It is the spontaneous creatiun of this most beautiful and elusive of
species which has major implications for a deeper understanding of the chemical
factors governing mechanism in organic chemistry, the morphology of graphitic
materials and the composition of circumstellar shells and the Interstellar
medium, This exciting discovery, which promises major applications In the
materials area, has its origins in a fundamental science programme which
involved the detection of long carbon chain molecules in space by radioastronomy
and the quest for an understanding of how they came to be there.
Address: School of Chemistry
Brighton, BNI 9QJ UK.
and
Molecular
Sciences,
University of
Sussex,
103
WE5 (3:53)
INFRARED EMISSION SPECTRUM OF GAS PHASE C6o
C.I. FRUM, R. ENGLEMAN JR., H.G. HEDDERICH, P.F. BERNATH, LD. LAMB AND D.R. HUFFMAN
The gas phase infrared spectrum of C6o has been observed in emission with the National Solar
Observatory Fourier transform spectrometer at Kitt Peak. Bands attributable to the C6o molecule are found at
"1
"1
"1
527.1 cm , 570.3 cm , 1169.1 cm and 1406.9 cm'. Additional emission features are tentatively assigned to
C70 or combination bands of C60. A new, strong emission is observed at 1010.2 cnmt belonging to an unknown
molecule. None of these features can be associated with any of the strong emission bands observed so far in
astronomical sources.
Address of Frum. Engleman. Hedderich and Bernath: Department of Chemistry, University of Arizona, Tucson,
Arizona, 85721 USA.
Address of Lamb and Huffman: Department of Physics, University of Arizona, Tucson, Arizona 85721 USA.
Current Address of Hedderich and Bernath: Department of Chemistry, University of Waterloo, Waterloo,
Ontario, Canada N2L 3G1.
WE6 (4:26)
Observation of the Doubly Charged, Gas Phase Anion of
Buckminsterfullerene, C60'
Imbach, LC. Schwelkhard, LA. Cowen, M.T. McDermott, A.G. Marshall, and J&
P.A
The fullerenes exhibit a remarkable ability to accommodate excess negative charge. We have observed
C,1 in a Fourier transform ion cyclotron resonance mass spectrometer by laser vaporization of raw fullerene
material which had been extracted from soot produced with graphite rods. A variety of tests were performed
to verify the existence of the double negatively charged species. The most definitive of these measures
frequency shifts as a function of ICR trapping voltage.
Adikar: Department of Chemistry, the Ohio State University, Columbus OH 43210.
WE7 (4:38)
FOA C4 TRAPPED IN Arl
FAR INFRARED BENDING MODE
LITHEY, L.N. SHEN, AND W.R.M. GRAHAM

P.A.
The bending mods of the C4 chain has been observed for the first time at 172.4
-!
cm in the Fourier transform spectrum of the vacuum ultraviolet photolysis products

of 1,3-butadiene and acetylene trapped in Ar at 10 X. The assignment is confirmed
by
13
C isotopic data;
is consistent with the earlier identification
of the
antisymmetric C-C stretching mode at 1543.4 cm' (found more recently in the gas
" )
phase3 at 1548.937 cm' ; and is in agreement with the predictions of ab initio
calculations.4
ISupported by the W.M. Keck Foundation and the Welch Foundation (Grant P-0786),
2L.N. Shen and W.R.M. Graham, J.,Chem. Phys. L, 5115 (1989).
3j.R. Heath and R.J. Sakally, J. Chem. Phys. 94, 3271 (1991).
4D. Michalaka, H.,Chojnacki, B.A. Hess, and L.J. Schaad, Chem. Phys. Lett. 141,
376 (1987).
Address of Withe and Graham: Department of Physics, Texas Christian University,
Fort Worth, Texas, 76129._
9teu o Sn Chemical Engineering,
Connctiut,06520,
Box 2159,
Yale University,
New Haven,
104
WE8 (4:55)
IS C4
BENT?
D.W. EWING
Cheung and Graham have recently obtained high resolution ESR
spectra of the C4 molecule in rare gas matricies which show
splitting of the perpendicular lines into separate x and y
components. 1 Their interpretation of these spectra is that
triplet C4 is not linear, but is slightly bent. This is contrary
to several recent ab initio calculations.
Using larger basis sets than have previously been employed
for C4, TZ2P and TZ2PF, the structure of this molecule has been
reinvestigated via ab initio calculations which include electron
correlation to second order in the many-body perturbation scheme.
Linear, several forms of alinear, and rhombic C4 were studied.
Within the levels of theory employed here, triplet C4 is not
bent, but rather is linear.
The amount of energy required to
bend linear C4 is quite small, however. This may account for the
molecule being slightly bent in a matrix. The inclusion of f
functions in the basis set lowers the energy of rhombic C4 about
10 kJ/mol more than that of linear C4.
'H.M. Cheung and W.R.M. Graham, J. Chem. Phys. 9R,
(1989).
6864
Address of Ewir.': Department of Chemistry, John Carroll

University, Cleveland, OH 44118.
WE9 (5:07)
Ab initio theoretical predictions of the equilibrium
geometries of C6 , C70, Co H60 and C6oF60
Gustavo E. Scuseria
Department of Chemistry and Rice Quantum Institute,
Rice University, Houston, Texas 77251-1892
The recent development of a technique to obtain C60 in macroscopic quantity has originated a flurry of experiments confirming, among other things, the existence of the icosahedral soccer-ball structure for this form of elementary carbon proposed bick in 1985. In this
work," the equilibrium geometries and relative stabilities of the hypothetical C60 H6 o and
C60 F60 molecules are predicted at the self-consistent field (SCF) Hartree-Fock (HF) level
of theory employing basis sets of double zeta plus polarization (DZP) c uality. For C6 0 , the
geometry was also optimized with a larger triple-zeta plus polarization (TZP) basis set.
For Cbc
, the 1800 basis functions DZP geometry optimization is the largest ab initio
Hartree-Fock mialytic energy calculation reported to date. Results obtained in this work
indicate that both CoH6 o and C6 oF6 o should be observable in the laboratory.
Ab mitio SCF IHF ':alculations employing basis sets of DZP quality are also reported
for C7 0 . The Dih rugby-ball shaped equilibrium geometry, obtained via analytic energy
derivatives, is reminiscent of y.0 except for a ring of 10 carbon atoms that give raise to a
central band of five hexagons composed of aromatic C-C bonds. The calculated ionization
potential of C7 0 (7.6 eV) is in excellent r,,reement with recent experimental mesurements
G. E. Scuscria, Chem. Phys. Lett. 176, 423 (1991).
105
WEIO (5:19)
EPR SPECTRA OF C
ANION AND CATION RADICALS
60
EPR spectra of anion and cation radicals produced from a nearly pure C. sample
and samples containing C6 and C. were recorded at 9.1 GHz. The measured g-value
which is assigned to (C,) is 2.003. Three different g-values near 2.000 for three
different anion radicals of C., were observed. Linewidths were less than 0.5
gauss, with no apparent hyperfine structure for any of the ion radicals.
Address of Kukolich:
Arizona, 85721
Department of Chemistry, The University of Arizona, Tucson,
Address of Huffman:
Arizona, 85721
Department of Physics, The University of Arixona, Tucson,
106
WF1 (1:30)
COLLISIONAL LINE MIXING IN THE Ro0 BRANCH OF THE v5 BAND OF CH3 C
N. LACOME, L. R. BROWN, C. CHACKERIAN. JR. and G. TARRAGO
The RQ0 transitions of the vs band of CH3C between 1459.5 and 1460.0 cm- 1 show
the effects of line mixing in the 0.005 cm- 1 resolution spectra recorded with the FTS at Kitt
Peak National Observatory/National Solar Observatory. The line mixing has been modelled
in the self-broadened spectrum of methyl chloride using the MEG (Modified Exponential
Gap) law for scaling inelastic rates. The effect, on the mixing, of different collisional
selection rules has 6esn investigated. The line positions, intensities and ylo have been
measured for the RRo branch for J - 0 - 37 of CH335Ct using four low pressure (0.2 to 0.7
Torr) and four higher pressure (8 to 23 Torr) spectra. The accuracies are 0.0003 cm-1
for the positions, 3% for Intensities and 4% for widths. The self-broadened line widths
vary from 0.582 to 0.248 cm- 1/atm. These measurements have been used to validate the
line parameters used In the calculations and to obtain the parameters In the MEG scaling
law.
Address of Laoome: Laboratolre do Spoctrochimle Mol6culaire, Univorsit# Pierre et Made Curi, Bat. F.,
4 Place Jussou, 75252 Paris Cedex 05, France.
Ad rslif.own: Jet Propulsion Laboratory, 4800 Oak Grove Drive, Pasadena, CA 91109, USA.
Address of ChAekoran: NASA Ames Research Center, Moffett Field, CA 94035-1000, USA.
Addres.ofT
: L.P.M.A.,Universit# do Pars-Sud,Bat 350, 91405 Orsay Cedex, France.
WF2 (1:47)
SELF-BROADENING AND LINE-MIXING IN HCN Q BRANCHES
A.S. PIN
AND J.P. LOONEY
The Q branches of the vl+y 2 (4004 cm"1 ) and V2 +V 3 (2806 cm"1 ) combination
bands and the &'I-M2 (.599 cm-1 ) difference hot band of HCN have been recorded at
pressures from 1 to 400 Torr using a tunable difference-frequency laser. The
self-broadening coefficients are idencical for all three bands involving the V'2 H
bending mode and are within experimental error of those reported previously for
E-E stretching bands, The J dependence of the self-broadening c-efficients
exhibits a maximum near the Boltzmann population peak and is well described by
semiclassical line-broadening theory incorporating known measured or abinitio
dipole and quadrupole moments, curved trajectories and an isotropic Lennard-Jones
short-range potential. Line-mixing is evident from the non-additive Q-branch
collapse when the spectral lines overlap due to pressure broadening, but the line
coupling is reduced by the A-1 cross-relaxation in the 1-doubled H bending
vibration. However, the inelastic rotational collision rates required to fit the
spectral line-mixing profiles are poorly represented by empirical exponentlal
energy-gap scaling laws for both R-T and R-R energy transfer.,
Address:, Molecular Physics Division (ASP) and Thermophysics Division (JPL),

National Institute of Standards and Technology, Gaithersburg, MD 20899.
107
WF3 (2:04)
MEASUREMENTS OF COLLISIONAL WIDTHS OF H2 0 FROM FOURIER TRANSFORM FLAME
"I
SPECTRA BETWEEN 800 AND 1800 CM
V. DANA, J.-Y. MANDIN, C. CAMY-PEYRET, J.-M. FLAUD, AND L.S. ROTHMAN
The collisional widths of more then 400 transitions of the H 0 molecule have been measured
using a Fourier transform spectrum of an air-methane flame at 26A K.
Among these transitions, more than 360 belong to the n V2 - (n-il i2 bands, and about 80 are
purely rotational transitions.
The results show a strong decreasing of the collisional widths when the rotational quantum
number J increases, as well as a non negligible decreasing of the collisional widths when the 2vVibrational quantum number increases.
Adrias of Dana. Mandin. Camy-Payrat. and Flaud: Laboratolre de Physique Moliculeirs at Applications, CNRS et Universiti Pierre at Marie Curie, Bte 76, Tour 13, 4, place Jussieu, 75252 Paris
cedex 05, France.
Adreas of Rothman: Department of the Air Force Geophysics Laboratory (AFSC), Optical Physics
Division, Hanscom Air Force Base, MA 01731-5000, U.S.A.
WF4 (2:16)
N2-BROADENING AND LINE SHIFTS IN THE
P3 BAND
OF CO2 AND THE P2 BAND OF H20
V. MALATHY DEVI, D. CHRIS BENNER, MARY ANN H. SMITH AND CURTIS P. RINSLAND
On several of our spectra recorded with the McMath Fourier transform spectrometer (0.0l-cm tl resolution)
the P3 region of CO2 and/or the v2 region of H20 were obtained incidentally when neighboring spectral regions were
being studied. Often the spectral lines of these gases were used for wavelength calibration of the spectra. The lines
of these bands are extremely intense and arise from residual gas in the evacuated interferometer tank and the nitrogenpurged atmospheric path. We have analyzed a number of spectra in which overlapping pairs of lines appear from both
of these sources. In many cases, a difference in the line center positions of the narrow and broad components is
clearly visible. Measuring this position difference gives a direct determination of the pressure-induced line shift. For
each pair of lines, the two positions and the N2-broadened halfwidth of the broader component have been measured
using a nonlinear least squares spectrum fitting algorithm.
For the j'3
band of CO2 the measurements were made in the P(40) to R(40) spectral range. The halfwidths
range from 0.086 to 0.062 cm'1/atm and vary smoothly with rotational quantum number within the uncertainties of
the measurement (about 2%). P and R brani l lines with the same J"have similar halfwidths. Pressure-induced line
shifts in the P branch are almost the same for all lines to the accuracy of the measurements (-0.0028 cm'I/atm with
uncertainties of 0.0002 cm't /atm). In the R branch, however, there is a strong dependence upon rotational quantum
number, varying from a shift close to zero at J"=2 to a shift of -0.0032 cm"/atm near J"=40.
Over 100 spectral lines of H20 were measured. The halfwidths varied from about 0.04 to 0.09 cmt /atm.
Unlike our results for CO2 or those obtained for CH 4 or 03 in our previous studies, approximately equal numbers
of positive and negative line shifts were found for the H20 lines measured. The magnitude of the shift is typically
a few thousandths of a cm"1 per atmosphere.
Address of Malathy Devi and Benner: Department of Physics, College of William and Mary, Williamsburg, VA
23185.
Address of Smith and Rinsland: Atmospheric Sciences Division, NASA Langley Research Center, Mail Stop 401A,
Hampton, VA 23665-5225.,
108
WF5 (2:33)
1
LORENTZ BROADENING AND PRESSURE-INDUCED LINESHIFT COEFFICIENTS IN THE &2 BAND OF HD 5O
C,
M. A. H. SMITH, V. MALATHY DEVI, AND D. C., BENNER
In the present work, we report measurements of Lorentz broadening coefficients and pressureinduced line shift coefficients for over 100 transitions in the va band of HDIGO. Nitrogen,
oxygen, and dry air have been used as the perturbing gases. The results were obtained by analyzing
"I
13 room temperature laboratory absorption spectra recorded at 0,0053-cm
resolution with the
Fourier transform spectrometer in the McMath solar telescope on Kitt Peak. This instrument is
operated by the National Solar Observatory. A signal-to-rms noise ratio of about 500 was achieved
with a 40-minute integration time per spectrum.
A 1.21-m absorption path cell was used throughout the experiment. The samples were prepared
by mixing distilled H20 with 99.96 atom% D20. Different low pressure samples (at 1.0 Torr or
less) were prepared with varying initial amounts of H20 and D30. Spectra of three of these samples
were analyzed to determine the unshifted line center positions. The HDO assignments were obtained
13
"2
from previous investigations.
Interfering lines of H2O and IOOwere also readily identified.
For the broadening measurements, the low pressure HDO+H2O+DSO mixtures were diluted with high
purity nitrogen, oxygen, or dry air. Spectra were recorded with total sample pressures of about
200, 300, and 400 Tort. The partial pressure of HDO was less than 0.2% in all cases,. A nonlinear
least.squares spectral fitting technique was used in the data analysis (see, for example, Rinsland
et al., ) The wavenumber scale of each spectrum was calibrated with respect to the positions of
1
the narrow (low pressure) component of strong, isolated V2 band H2 O lines,
The dependence of the measured coefficients on the transition quantum numbers will be
discussed. The measured values will also be cz-nared with previous experimental determinations
and the calculated parameters on the 1991 aITRAN line paraieters compilation. Measurements have
1
also been obtained for a number of lines of the D2 0 Y2 band, and these results will be compared
with the few experimental values in the literature.,
Spectroscopic measurements of water vapor isotope ratios are a sensitive probe of the effects
of methane oxidation on the hydrogen budget of the Earth's stratosphere, The significance of such
work will be briefly reviewed.
1L. R. Brown at al., Appl. Opt. 2&, 5154-5182 (1987).
3J.-M.
Flaud et al., Int. J, Infrared and X1111meter Waves
3
2, 1063-1090
(1986).
C. Camy-Peyret et al., Int.. J. Infrared and HI111meter Waves 1, 199-233 (1985).
4C. P. Rinsland et el. Appl. Opt., 27, 631-651 (1988),

Address of Rineland and Smith: Atmospheric Sciences Division, NASA Langley Research Center, Mail
Stop 401A, Hampton, Virginia, 23665-5225.
Address of MalathX Devi and lenner:
Department of Physics, College of William and Mary,
Williamsburg, Virginia, 23185,
WF6 (2:45)
NEW CALCULATIONS FOR WATER BY THE TECHNIQUE OF
DIRECT NUMERICAL DIAGONALIZATION
Rkktafid B. Wua ad Gwy . Gaca

The direct numerical diagonalization (DND) method', which has achieved considerable success
with calculations for CO;, is now being applied to calculations of line position and intensity for
the water molecule. The basis functions utilized by Johnson 3, the bisector valence coordinate
Hamiltonian developed by Carter, Handy, and Sutcliffe', and the potential function calculated
by Jens ' have been combined with the direct product expansion approach of DND.
Comparisons will be given between Jensen's potential function, expanded around the equilibrium
angle, and a preliminary potential function, expanded around linearity.. Comparison of our
calculations with previous investigators and observations will be given with respect to line
intensity as well as line position data.
'R. B. WATTSON AND L. S. ROTHmN, J. Mol. Spectrosc. 119, 83-100 (1986).
2
B. R. Jow'iSoN AND W. P. REIN
'ARDT,
J. Chem. Phys. 85, 4538-4556 (1986).
3
S.
CARTER, N. C. HANDY, AND B. T. SuTcLIFFE, Mol. Phys. 49, 745-748 (1983).
4
p.JENSEN, J. Mol. Spectrosc. 133, 438-460 (1989).
Address of Wattson and Galica: VKsidyne, Inc., 10 Corporate Pl., S. Bedford St.,
Burlington, Ma., 01803.
Intermission
109
WF7 (3:15)
MEASUREMENTS OF SELF-BROADENIG OF OZONE ABSORPTION LINES
M. A.H. SMIT
C. P. RINSLAND, AND V., MALATHY DEVI
Self-broadened halfwidths at room temperature have been determined for 355 spectral lines of five different
vibration-rotation bands of 1603 in the 4.8-17 ;rn region (Y2, P1

,
, 3+P3,
and 2s,3)1. These results were
obtained from absorption spectra recorded at 0.005 cm- resolution using the Mcmath Fourier transform spectrometer
at the National Solar Observatory on Kitt Peak. The halfwidth values were obtained through a nonlinear least-squares
"
spectral fitting procedure. The resulting self-broadening coefficients lie within the range of 0.08 to 0.12 cm atm
and are in good agreement with most of the previous measurements. No significant differences were observed
between halfwidths of lines with the same 3" and K," quantum numbers from band to band or from branch to branch
within a band. The present study covers a sufficiently wide range of rotational quantum numbers (3"up to 48, K,"
up to 13) to permit a detailed examination of the variation of the ozone self-broadening coefficient with these quantum
numbers.
1
M. A. H. Smith, C. P. Rinsland, and V. Malathy Devi, J. Mol. Spectrosc. 147, in press (1991).
Address of Smith and Rinsland: NASA Langley Research Center, Atmospheric Sciences Division, Mail Stop 401A,
Hampton, Virginia 23665-5225.,
Address of V. Malathy Devi: Physics Department, The College of William and Mary, Williamsburg, Virginia 23185..
WF8 (3:27)
TEMPERATURE DEPENDENCE OF N2 - BROADENING COEFFICIENTS IN THE V3 BAND OF OZONE
M. . SffN=9 AND C.CHACKERIAN, JR.

We report the first measurements of the temperature dependence of the nitrogen
broadening coefficients of selected ozone rovibrational transitions. We recorded spectra of
the V3 band at approximately iOOO cm- 1 with a Bomem Fourier transform spectrometer at a
resolution of 0.004 cm- 1 and broadened by nitrogen at pressures ranging from 0 to 80 tort.
The temperature was varied over the range of 180 K to 296 K in 20 K increments from one
set of broadend spectra to the next.
The pressure broadening coefficient, Y(T), for a
particular transition at a temperature, T, was obtained as the slope of a straight line plot of
the collision broadened half-width vs. added nitrogen pressure. The dependence of the
pressure broadening coefficient was assumed to be given by the power law,
y(T)/y(TO) = (T/T0 )-n,
where To is a reference temperature (296 K) and n is the temperature exponent. A plot of
ln(y(T)) vs., In(296 K/T) therefore yields n.
Values of n have been obtained for
approximately 30 transitions in the V3 band and are close to the theoretically predicted
average value of 0.76.
We compare our experimentally determined temperature
coefficients to those predicted by Quantum Fourier Transform theoryl.
IR., Gamache, J.Mol. Spectrosc. 114, 31 (1985).
Address of Spencer and Chackerian:' NASA AMES Research Center,
MS 245-4, Moffett Field, CA 94035-1000.
110
WF9 (3:44)
THE TEMPERATURE DEPENDENCE OF THE INFRARED ABSORPTION
-1
OF N 2 0s IN THE REGION 300-400 cm
B.P WINNEWISSER, M. WINNEWISSER, F.C. DELUCIA, P. HELMINGER, G. SEIBERT AND G. PAWELKE
It should be possible in the near future to observe the band of N203 in the atmospheric window between 300 and 400
cm- 1 in addition to monitoring the band at 1254 cm - 1 which has been observed in the stratosphere. In view of this
possibility, we have measured the spectrum of N2 Os between 250 and 600 cm- 1 over the temperature range from room
temperature to -60 C at intervals of 10 C.
The measurements were made at resolutions of both 0.1 cm- 1 and 0.01 cm- 1 ,.,Spectra of the two major impurities,
NO2 and HNO 3 , were run under the same conditions in order to compensate their contributions to the N2Os spectra.
Furthermore, a spectrum of N2 Os at a resolution of 0.002 cm- 1 was run at -60C. These data are being evaluated in
an effort to obtain accurate intensity information for the N2 0s absorption in this spectral range.
Address of B.P. Winnewisser, M. Win."'visser and G. Seibert:'

Justus.Liebig-Universitit, D-6300 Giessen, Germany.
Address of F.C. DeLucia:
Physikalisch-Chemisches Institut,
Department of Physics, The Ohio State University, 174 West 18th Avenue,
Columbus, Ohio 43210.

Address of P. Helminger:
Alabama 36688.
Department of Physics, The University of South Alabama, Mobile,
Address of G. Pawelke:
Anorganische Chemie, FB 9, Universitit-Gesamthochschule Wuppertal,
D-5600 Wuppertal 1, Germany.
WF1O (4:01)
OXYGEN-INDUCED BROADENING AND LINE SHIFTS IN THE v3 REGION OF
12
CH 4
D. CHRIS JENNER, V. MALATHY DEVI, MARY ANN H. SMITH AND CURTIS P. RINSLAND
A series of high-resolution room temperature spectra were recorded with dilute mixtures (1%) of methane in oxygen
using the McMath Fourier transform spectrometer located at the National Solar Observatory on Kitt Peak. All spectra
were obtained at 0.01-cm " resolution covering the 2650-3200 cm "1 spectral region; a 25-cm stainless steel absorption
cell was used. Total sample pressures, which ranged between 100 and 400 Torr, were continuously monitored.
Oxygen broadening and pressure-induced line shift coefficients for 12CH 4 lines were deduced by analyzing these
spectra with a nonlinear least-squares method. Results were obtained for over 200 transitions in the v3 pentad. These
results will be compared to similar work previously reported for air and nitrogen broadening of 12 CH 4 in the same
spectral region and for oxygen broadening of the same transitions in 13CH 4 .
Address of Benner and Malathy Devi: Department of Physics, College of William and Mary, Williamsburg, VA
23185.
Address of Smith and Rinsland: Atmospheric Sciences Division, NASA Langley Research Center, Mail Stop 401A,
Hampton, VA 23665-5225.
111
WF11 (4:18)
BROADENING AND SHIFTS OF CH4 LINES INTHE v4 BAND AT LOW TEMPERATURES
-A. H. SMIH, V. MALATHY DEVI, C.P. RINSLAND, AND D. C. BENNER
We have recorded a series of high-resolution absorption spectra of methane broadened by dry air and by N2 at
temperatures from -63C to 2-C using the McMath Fourier ranform spectrometer at the National Solar Observatory
on Kitt Peak. The spectra cover a wavenumber range from approximately 500 cm71 to 1500 cm- t at a resolution of
0.01 cm tl. These spectra have been analyzed to determine pressure broadening and line shift coefficients at low
temperatures for over 150 lines in the 1#4fundamental band of 12CH 4. These values, along with previous FTS
measurements at room temperature', have been used to determine the temperature dependence of the air- and
N2-broadening and shift coefficients for these CH4 lines. Recent TDL measurements of low-temperature N2broadening for a small group of lines2 are in excellent agreement with our results. Since the present results cover
a wide range of rotational quantum numbers (3"up to 13), the variation of the halfwidths and shifts from line to line
within the v4 band will be examined.
1
C.
2
P. Rinsland, V. Malathy Devi, M. A. H. Smith, and D. C. Benner, Appl, Opt. 27, 631-651 (1988).
P. Varanasi and S. Chudamani, J., Geophys. Res, 2A, 13073-13078 (1989).
Addres of Smith and Rinsland: Atmospheric Sciences Division, Mail Stop 401A, NASA Langley Research Center,
Hampton, Virginia 23665-5225.
Address of Malathy avi and lennqr: Physics Department, College of William and Mary, Williamsburg, Virginia
23185.
WF12 (4:35)
DIODE LASER MEASUREMENTS OF C02 LINE INTENSITIES AT HIGH
TEMPERATURE IN THE 4.3 gm REGION
L. RSE
, S. LANGLOIS, C. DELAYE, and J. TAINE
Diode laser measurements of low pressure CO 2 transmission spectra have been made up to
800 K in the 4.3 in region. Line intensities of several parallel hot bands with Av3=l of 12 C1602
have been obtained. The data were analyzed to derive vibrational band intensities. Our results are
consistent with previous measurements performed at room temperature by Fourier transform
spectroscopy. The results obtained for bands which, to our knowledge, have not been analyzed
previously are compared with available theoretical predictions.
Address of Rosenmann. Langlois. and Taine :' Laboratoire E.M.2.C du CNRS (UPR 288) et de
I'ECP,Ecole Centrale Paris, Grande Voie des Vignes, 92295 ChAtenay-Malabry Cedex, France.
Address of Delaye ' Applied Physics Laboratory, The Johns Hopkins University, Laurel,
Maryland 20723.
112
WF13 (4:47)
PRESSURE BROADENING MEASUREMENTS OF CH 4 AT 77"K BY H 2 AND He
Danie Ru
inLand Kevin K. Lehmann
CI- 4 , broadened by H2 and He, and at temperatures between 50-150 K, is the dominate
absorber of the atmospheres of the outer planets. We am measuring the pressure broadening
coefficients of individual io-vibrational lines in the V3 fundamental band near 3.3 jim in a low
temperature cell. In particular, we plan to measure the difference in broadening between ortho and
para H2.
Address of Romanini and Lehmann: Department of Chemistry, Princeton University, Princeton NJ
08544
WF14 (4:59)
FIRST OBSERVATION OF LINES CORRESPONDING TO THE (0310,1110)11 TO 0001 VIBRATIONAL
TRANSITION IN NITROUS OXIDE.
L M. SIBOTL,
D. C. REUTER, and M. 3. MUMMA
Measurements of strength, line position, and width were performed for rotational lines corresponding to
the (0310,1110)11 to 0001 vibrational transition in N20. These measurements constitute the first recording of
such transitions in this species.
A tunable diode laser operating in the 21 pm spectral region was used as soure. A White type cell with ,
path length of up to 100 meters contained the gas sample. A blocked impurity band (BIB) silicon detector
refrigerated with liquid 4 He was used as a detecting element.
Combination of fast sweep averaging and second derivative detection were applied to observe these low
strength transitions. However, line strengths were determined by direct absorption measuremens. which yielded
absolute intensities.
Characteristics of the measured spectra obtained at severd temperatures, as well as details of the techniqu
will be presented.
Address of authors: NASA Goddard Space Flight Center, Laboratory for Extraterrestrial Physics,Code 693,
Greenbelt, Md, 20770
3. M. Sirota holds a National Research Council - NASA Research Associateship.
113
WGI (1:30)
INSTRUMENTAL ADVANCES IN THE MEASUREMENT OF RAMAN OPTICAL
ACTIVITY
D.
G.-S. YU, T.B. FREEDMAN AND LA. NAFIE
We have constructed a new Raman optical activity (ROA) spectrometer at Syracuse

University that is equipped with a charge coupled device (CCD) detector, and zeoth-order
quarter wave plates held in computer-controlled, motorized rotation mounts. Precise polarization
modulation can be carried out for both the incident and scattered beams, either separately as in
incident (ICP) and scattered (SCP) circular polarizato modulation ROA, or synchronously
hase dual circular polarizatio (DCP ) ROA. We have carried out a
in-phase
variety of CP ROA mts
usng both right-angle and bcward sattering geometry. To
Raman and ROA setup associated with beckscattering DC

date, we find that the depol
meaurments is the optimum ROA conflguraton for the instrument that we have consmacted.
Examples of ROA spectra measured with this instument will be presented which Include
backscattering DCP spectra of amino acids, sugars and pepides measured ineither H20 or D20.
Comparisons will also be presented for various forms ofCP ROA together with a comparison of
the theoretical expressions associated with these forms.
Address of Ch. Yu. Freedman and Nafle: Department of Chemistry, Syracuse University, Syracuse, New
York 132".4100.
WG2 (1:47)
VIBRATIONAL CIRCULAR DICHROISM AND RAMAN OPTICAL ACTIVITY
IN EPHEDRINE MOLECULES
.RAGUNATHAN T. B. FREEDMAN, D. CHE, AND L A. NAFIE
The vibrational circular dichroism (VCD) spectra in the OH-, NH- and CH-stretching regions, and the
dual circular polarization (DCPI) Raman optical activity (ROA) spectra in the 800-1700 cm"1 region of
(lS,2R)-ephedrinc (lS,2R)-nor.phedrine, (l$,2S)-pseudoephedrine, and (lS,2S)-norpseudephedtine will be
spr of te fe bse molecules in dilute C2C14 solution

presented.
The hydron
stretcng asrption
reflect differences
initramolecular
hydrogen bnding
among these amino alcohol drug molecules. The
corresponding VCD features, which uniquely characterize each stereoisomer, will be correlated with the
rotameric populations deduced from NMR studies. The Raman spectra, obtained fr aqueous solutions of the
hydrochloride salts, are nearly identical for the four ephedrines. In cotrast, the ROA spectra are quite
different. Several ROA features can be identified that serve as conigurational markers.
Addrss of Ramunathan. Freedman. Che and Nafie: Department of Chemistry, Syracuse University, Syracuse,
New York 13244-4100.
WG3 (2:04)
METHINE STRETCHING VCD IN HYDROXY ACIDS AND RELATED MOLECULES
D. M. GIGANTE, J.E. EVANS, T. B. FREEDMAN AND L.A. NAFIE
The methine stretching VCD spectra of a number of hydroxy acids and substituted hydroxy
acids have been investigated. Deuterium substitution was used to remove overlapping absorption
features when possible. For L4actide, (S)-methyl-d 3 lactate, (S)-methyl-d3 mandelate, di(methyl-d 3)
L-tarrate, methyl-d 3 (2S)-methoxy-d 3-propionate, and (S)-O-acetylmandelic acid in nonaqueous
solution, anisotropy ratios equal to -+2.5 x 10 were measured. Salts of hydroxy acids in aqueous
solution exhibited similar large anisotropy ratios. In dimethyl 4-2,3-O-benzylidine-C-d -L-tartrate
and (S)-methyl 2-chloropropionate, the methine stretching VCD intensity is quite small. Th factors
leading to a large methine VCD anisotropy ratio will be assessed.
Address of Gigante. Evans, Freedman and Nafie: Department of Chemistry, Syracuse University, Syracuse,
New York 13244-4100.
114
WG4 (2:21)
VIBRATIONAL CIRCULAR DICHROISM OF (S)-OXIRANE-2,3- 2H AND
(SS)-CYCLOPROPANE-1,2- 2 H2 IN THE GAS PHASE AND SOLUTION
T,B,FREEDMAN, N.RAGUNATHAN AND L.A.NAFIE

Vibrational circular dichroism (VCD) spectra of two simple chiral three-membered ring molecules,
(S4)-oxine-2,3-2H2 and (S,)-cyclo.propane-,2- 2H 2 have been obtained for samples in the gas phase and
in C-2 0 4 and CS2 solution. Due to electric dipole moment contributions from oxiane rinp stretches, the
A-symmetry modes are more intense than the B-symmetry modes in the mid-infraed region of
(SA-oxirane-2,3-2 H, whereas the mid-infrared B-symmet1r are more intense in
(S,)-cyclopropae. 12- 2 2 .HThe signs and relative intensities of the VCD bands in both molecules can be
understood in terms of chiral perturbation, due to the deuterlum substitution, of the parent achiral oxirane
or cycloprpane vibrations. This .:rt.btion mixes modes of the parent molecule that involve linear
charge
oscillation
an of
axisthewith
modesrottional
that involve
angularwith
charg
osilltion
same axis.
publishedabout
VCDthat
intensity
be made
observed
strengths
recent
Comasons
will along
calculations using various theoreical approches.
Addres f Freedan. laungiq
York 13244-4100.
jg
A : Department of Chemistry, Syracuse University, Syracuse, New
WG5 (2:38)
VIBRATIONAL CIRCULAR DICHROISM STUDY OF [2S,3S]-DIDEUTERIODUTYRO-LACTONE.
COMPARISON OF EXPERIMENTAL AND CALCULATED SPECTRA.
PETR MALON, LORETFA J.MICKLEY, KTHLEEN S= TIMOTHY A.KEIDERLING, JACK UANG, SID
KAMATH, AND JAMES S. CHICKOS
The title compound has been newly prepared, characterized and its infrared absorption and vibrational circular
dichroism (VCD) spectra will be presented. The absorption intensities and VCD signs and magnitudes were calculated
using the aprioritheory of Stephens. The lowest energy conformation, as determined by ab initio energy minimization
calculations, is a slightly distorted envelope form, thus deuteration gives rise to an axially and an equatorially substituted
form for each isomer. An ab initio force field was determined at the 6-31G** basis set level for this conformer, and
normal coordinates were determined for each substituent form. Good qualitative agreement was found between the
experimental and theoretical dipole strengths and rotational strengths, also calculated at the 6-3 1G** level, when the
average of the theoretical values for the two substituent forms was used. Calculations were also made for the planar
conformation which corresponds to a higher energy minimum on the potential surface. These results will be compared to
those with ones with a more optimized force field and one with more approximate calculations using partial charge
methods.
Address of Maln. Mickley. Sluis and Keiderling: Department of Chemistry, University of Illinois at Chicago
Box 4348, Chicago, IL 60680

Address of Uang. Kamath and Chickos: Department of Chemistry, University of Missouri St. Louis
8001 Natural Bridge Road, St. Louis, MO 63121
115
WG6 (2:55)
VIBRATIONAL CIRCULAR DICHROISM STUDY OF 13R,4R]-DIDEUTERIOCYCLOBUTANE-1,2DIONE. COMPARISON OF EXPERIMENT AND CALCULATIONS.
PETR MALON, KAThLEEN SLUIS, TIMO Y A.KEIERLING,3. .Y. UANG AND JAMES S. CHICKOS
The preparation, infrared absorption and vibrational circular dichroism (VCD) spectra of the title compound will be
presented. The absorption intensifies and VCD signs and magnitudes were calculated using an ab inio force field and
the a priorItheory of Stephens, both carried out with a 6-3 1G** basis set at the SCF level. Excellent agreement was
found between theory and experiment for the single-signed VCD seen in the C-H (+)and C-D (-) stretching regions. As
predicted, no VCD was detectable in the C-O stretching region. The mid-ir VCD pattern from 1300 to 900 I1
consisting of two large negative bands and several weak positive bands, was well-represnted by the calculations. The
single conformation of relatively high sysrmmetry appears to have led to a relatively simple vibrational spectrum which is
particularly susceptible to these analyses. Difficulties with isotopic and chemical impurity interference are shown to be
less in VCD. Calculations on related four member ring molecules will also be presented as time permits.
Address of Malon. Sluis and Keiderling: Department of Chemistry, University of Illinois at Chicago
Box 4348, Chicago, IL 60680
Addreu of Uan. andickos Department of Chemistry, University of Missouri St. Louis
8001 Natural Bridge Road, St. Louis, MO 63121
Intermission
WG7 (3:25)
EXPERIMENTAL AND AB INITIO THEORETICAL VIBRATIONAL CIRCULAR DICHROISM OF
SUBSTITUTED OXIRANES
p, L. POLAVARAPU S. T. PICKARD, H. E. SMITH AND T. M. BLACK
Vibrational circular dichroism (VCD) spectra in the 1600.700 cm"1 region will be reported for trans-2,3dimtthyloxirane, trans-2,3-dimethyloxirane-2,3-d2 and trans.2,3.dimethyloxirane-2-di. These compounds were
synthesized using a novel synthetic scheme developed by two of us (STP and lIES). Ab initio localized molecular
orbital (LMO) calculations have been carried out with 6-310 basis set. A quantitative comparison of the experimental
and theoretical results will be presented.
Address of all authors: Department of Chemistry, Vanderbilt University, Nashville, TN 37235.
WG8 (3:42)
VIBRATIONAL CICULAR DICHROISM OF METHYL AND ETHYL LACTATES
P. L. POLAVARAPU AND P. K.BOSE
Vibrational circular dichroism (VCD) spectra in the 1600-700 cm"1 region will be reported for the title
compounds. The spectra were obtained for CC14 and CS2 solutions. Ab initio localized molecular orbital ([ MO)
predictions of VCD for methyl lactate, obtained with the 6-31C* basis set, will also be presented. There is a
remarkable agreement between the observed and predicted VCD spectra.
Address of Polavarapu Department of Chemistry, Vanderbilt University, Nashville, TN 37235.

Department of Chemistry, Government B.M. College, Barisal, Bangladesh.
A:
116
WG9 (3:54)
NEAR INFRARED CIRCULAR DICHROISM SPECTRA OF (3R)-METHYL CYCLOHEXANONE AND
(3R)-METHYL CYCLOPENTANONE
S. ABBATE, G. LONGHI, L. LESPADE, D. CAVAGNAT, C. BERTUCCI, P. SALVADORI
The circular dichroism spectra of (3R)-Methyl cyclohexanone and (3R)-Methyl
cyclopentanone have been recorded in the range 2000-800 nm, covering the vibrational
overtone for Avu2, 3, 4.
By comparing with the CD data for the same molecules at Av-1 (1) and by considering the
Birge-Sponer plots, a first assignement of the observed CD features will be proposed.
Due comparison will be made with the CD data that had been previously collected for some
cyclic monoterpenes in the near infrared range (2). In the latter case higher rotational
strengths had been measured.
L.A. Nafis, T.A. Keiderling, P.J. Stephens, J. Am. Chem. Soc., 98, 2715 (1976)
2S. Abbate, G. Longhi, L. Ricard, C. Bertucci, C. Rosini, P. Salvadori, A. Moscowitz,
J. Am. Chem. Soc., 111, 836 (1989)
Address of Abbate and LonAhi: Dipartimento di Chimica Fisica, Universiti di Palermo,

via Archirafi 26, 90123 Palermo, Italy.
Address of Lespade and Cavagnsats Laboratoire de Spectroscopie Moleculaire at Cristalline,
Universiti de Bordeaux I, Cr.. de la Liberation 351, 33405 Talence, France.
Address of Bertucci and Salvadori: Dipartimento di Chimica, Universita di Pisa,
via Risorgimento 35, 56100 Pisa, Italy.
WI0 (4:11)
BAND SHAPE OF THE CH, STRETCHING BANDS
M. Grandbois, M. Trudel, and
SOLID POLYETHYLENE.
CHAAQQ9
The infrared spectra of large molecules of biological interest such

as proteins and lipids, show large structureless bands. To separate the
components in the massive absorptions, it is necessary to know the band
shapes and bandwidths of the functional groups involved in the absorption.
We present here the case of the CH, stretching bands.
We used solid polyethylene obtained from an 0-xylene solution as a model
system for the CH, groups. The spectra at several thickness were obtained.
Four bands were visually observed in the 2900 cm'* region. After Fourier
deconvolution and band fitting, eight bands were retrieved: four for the
CH stretch bands and four for the combination bands. The bandwidths are
13.3 and 6.9 cm" for the anti- and symmetric CH, stretch band, respectively.
The band shape ratio (Cauchy index over the sum of Cauchy and Gauss indices)
is near 0.71 for the two cases. The method used to retrieve these values
as well as the assignment of the bands will be presented.
Address of Grandbois. Trudel. and Chapados: Ddpartement de chimie-biologle,

Universit du Qudbec & Trois-Rivieres, C.P. 500, Trois-Rivi res, Q, Cnada,
G9A 5H7
117
WG11 (4:28)
VIBRATIONAL CIRCULAR DICHROISM MEASUREMENTS IN THE FAR INFRARED REGION:
STATUS REPORT
For vibratonal circular dichroism measurmnents in the far infrare region (600-10 cmul), a intadrometer with
interchangeable polarition and amplitude divisions was developed. Pftlinil
measurments with the combination of
CdSe wave plate and wire grid polarizer serving as sample' wer carried out. These measurements, cared out with a
room tempemr
detector as wel as with a liquid helium cooled bolometer, indicated the conect behavior of the
intferomer. Limlied measurements were also done for real samples such a a-pinene. These results, curmt status
and fuu d v lopmts will
be sunmarized.
Add= of P. L Pavarn: Department of Che isay, Vandetrt Univesty, Nashville, TN 37235.
WG12 (4:40)
Theoretical Prediction of the Magnetic Circular Dichroism Spectrum inCls:
The
l'l
u * X( r) Electronic Transition.
George F. Adams and g rv F.
abalowski, US Army Ballistic Research Laboratory,
SLC -IB-I. Aberdeen Proving Ground. MD21005-5066
A newly isplemented method based on first-order perturbation theory will be
used to calculate the electronic mgnetic circular dichrosm (MCD) spectrum in
Cla. Specifically. the ltffu4C(tr) transition will be calculated via #k Initig
techniques including state-averaged CAShCF plus CI. Brith et &I..' have
predicted that the MED intensity for this transition arises from a combination
of both the d-term and *-term as defined by Stephens. The experimental work
was supported by a crude theoretical treatment. Itis the purpose of this study
to investigate the origin of the intensity for the MCD signal of the
l'YI ('r), and determine the relative contributions of the d- and i-terms,
1.X. Brith. M.D. Rowe. 0.Schnepp. and P.J. Stephens., hem. Phys., %. 57 (1975).
2, P.J. Stephens, Adv.: Chem. Phys. M. 197 (1976).
Address of Chabalowski and Adams: Ballistic Research Lab, SlI3R-IB-I.

Aberdeen Proving Ground, MD 21005-5066.,
WG13(4:57)
PHOTOCHEMISTRY OF ACETONE ON NACL FILMS: AN IR ANALYSIS
MU&H
RIHADO
The photochemical products of acetone adsorbed on a NaCl

film are determined by Fourier Transform Infrared
Spectroscopy. $,c layer acetone on an annealed NaCl film is
first characterized using FTIR spectroscopy and then radiated
with UV light form a broad band Xe lamp (75 Watts).
Difference spectra (before and after radiation) reveal the
photochemical products of which CO and CH4 are the major
products. Excitation of gas phase acetone with 193 na light
yields only methyl radicals and CO with a quantum yield near
unity. The methane produced after excitation is believed to
be from surface aligned photoreaction of methyl radical and
neighbor acetone molecules.
Address of Richardson: Department of Chemistry, Ohio
University, Athens, OH 45701.
118
WH1 (1:30)
Stark Effects in
Protpane-Nater
the Far-Infrared
Vibration-Rotation-Tunnellina
atm of
David W. Stevert, Matthew J. Elrod, R. D. Suenram, and Richard J. Saykally

One of the Berkeley Tunable Far-Infrared Spectrometers has recently been modified
for the observation of Stark effects, to help assign spectra observed in an
argon-propane-water expansion. In the region from 16.6 to 24.8 cm-, 400 zerofield lines have been observed, some of which show Stark effects, and a few show
well-resolved Stark splittings. The structure and dynamics of propane-water will
be discussed in light of these results.
Address of Steyert, Elrod, & Saykally: Department of Chemistry,

University of California, Berkeley, CA 94720 USA
Address of Suenran: Molecular Physics Division, National Institute of Standards
and Technology, Gaithersburg, MD 20899 USA
WH2 (1:47)
TUNABLE FAR INFRARED LASER SPECTROSCOPY OF Ar5 HCl
D.W. STEYERT, AND R.J. SAYKALLY
This work reports the observation of far infrared intermolecular vibration.

rotation bands assigned to the van der Wals trimer Ar2HCl.
A recently constructed tunable far infrared laser spectrometer was used to
measure van der Weals stretching and bending tranaltions in the 35-45 cm"1
region
Both chlorine isotopes were observed and nuclear quadrupole hyperfine
splittings were resolved for each vibrational transition.,
The observed frequencies were fit to a Watson S-reduced Hamiltonian to
determine band origins and rotational constants for each state. Inaddition, the
nuclear quadrupole hyperfine splittings were fit to determine the average angular
orientation of the HC1 monomer within the cluster.
One of the observed bands (m. - 39.5 cm'1) appears to be the E bending
transition, as this state shows considerable spectroscopic similarity to the E
bend of ArHC1. A second band (v,- 37.2 cm1l) evidences extensive vibrational
state mixing, as the rotational constants indicate the existence of Ar-Ar
stretching
This information reveals that the reversed adiabatic dynamical
approximation made by Hutson, stL&I in their theoretical study of three-body
effects in Ar2HC12 is inappropriate for the dynamics presently observed in the
this system. Our results indicate the sensitivity of spectroscopic measurements
to the details of the total intermolecular potential energy surface.,
1
M.J. Elrod, D.W. Steyert, and R.J. Saykally, J, Chem, Phys. 94, 58 (1991).
J.M. Hutson, J.A. Beswick, and N. Halberstadt, J. Chem. Phys
90, 1337 (1989)
Address*' Department of Chemistry, University of California, Berkeley 94720.
119
WH3 (2:04)
AIH EINSTEIN EMISSION COEFFICIENTS OF THE Aln - X 1E+ TRANSITION
Jane K. Rig, Louise Pasternack and H.H. Nelson
The A'lI state of AIH has two bound vibrational levels, v - 0 and I, a small barrier to
dissociation and a dissociation energy, D., of 0.24 0.01 eV (X 1iE+state: D. - 3.1 *:0.01 eV).1 The
diagonal transitions between these vibrational levels and the ground state are observed by the LIF
technique. Triethylaluminum (TEAl) is photodissociated at 248 nm to produce ground state AIH
which is subsequently excited by a second laser at either 425 nm (0,0 R3) or 436 nm (1,1 Q2).
Relative strengths of the various bands (Av - 0, :t 1) were assessed by collecting dispersed
emission spectra. Ratios of Einstein emission coefficients and vibrational transition probabilities
indicate that transitions occur mainly in the diagonal elements with the off diagonal elements two
orders of magnitude lower. Comparison with theoretical predictions of the AIH and the analogous
DH potential energy surfaces are made.
I P. Baltayen and 0. Nedelec, J. Chem. Phys., 70, 2399 (1979).
Addreu of Rice, Paternaek and Nelson:
Washington, DC 20375-5000
Chemistry Division, Naval Research Laboratory,
WH4 (2:21)
THE STRUCTURE AND PHOTOPHYSICS OF BENZENE-(H 2 0)I AND
BENZENE.(H 2 0)2 COMPLEXES
Albert J. Gotch, Aaron W. Garrett,
Daniel L. Severance, and irnlbhy. .. ZwJei.
The intermolecular potential between aromatic and water moieties is of considerable
interest because of its important role in determining properties such as immiscibility of
the bulk liquids and the conformational preferences of biomolecules in aqueous
solution. In order to deepen our understanding of such systems, we have caned out
detailed R2PI studies on benzene-H20 and benzne-(H20)2 clusters formed in a

supersonic expansion. Spectroscopic evidence is presented indicating in the 1:1
complex the H20 molecule is on the six-fold axis in a x hydrogen-bonding configuration with free internal rotation about this axis. Rotational band contours have been
obtaned of the 1:1 complexes of benzene with H20, HDO, and D20 at 0.08 cm- I
resolution. The class structure and character table of a new molecular symmetry
group, G24, associated with these complexes has been constructed for the analysis.
For the 1:2 complex the rotational band contour indicates the two water molecules bind
to benzene on the same side of the benzene ring, with a H20-H20 separation close to
that in the water dimer.
The van der Waal's stucture of the 1:1 and 1:2 complexes and their isotopomers has
been analyzed and tentative assignments are presented.
AW]iruai aiiiha: Department of Chemistry, Purdue University,
West Lafayette, IN 47907
WH5 (2:33)
MULTIPHOTON IONIZATION STUDIES OF CLUSTERS OF IMMISCIBILE
LIQUIDS. Aaro W. Gar, Albert J. Gotch, and Timothy S. Zwier
Mixed clusters of type (C606)t-(H20)n where n=3-8 (i.e., :n) have been studied using one-color
resonance-enhanced two-photon ionization with time-of-flight mass spectrometnc detection. The So-S t
spectra obtained by monitoring the 1:2, 1:3, and 1:4 masses are remarkably similar in appearance. Several
pieces of spectroscopic evidence will be presented that these clusters are forming tight, hydrogen-bonded
networks of water molecules building off one face of the benzene ring, reflecting the immiscibility of the
bulk liquids.
Absorption features of higher clusters first shift further blue, and then rapidly to the red, with
extensive van der Waals' structure simultaneously appearing in the spectra. This general development is
suggestive of the hydrogen bonded water network beginning to fold around the benzene molecule.
Metastable ion studies using a reflectron TOFMS were also carried out on these clusters. For a given
parent cluster, 1:n, metastable ion peaks were observed corresponding to loss of 1 to n water molecules.
A AA~--
-4' .-,,h-,-
f,,,T,,,--,
-VrtCk,..-,,3,-,
T T ..-
W.-t I
TMTA70A7
120
WH6 (2:45)
THE SPECTROSCOPY AND PHOTOPHYSICS OF 2-,4 AND 5-METHYLPYRIMIDINE.
RaibE. and ,Aaron W. Garrett, John Nash, and Timothy S. Zwier
A spectroscopic study of the effect of the position of methyl substitution on the photophysics of
methylpyrimidines has been carried out. Of particular interest is the effect the substitution position has on the
barrier to internal rotation.
Laser-induced fluorescence excitation was used to probe the SI states of jet-cooled 4-, 5-and 2methylpyrimidine. The So state was probed using dispersed fluorescence. In the case of 5-mn-p, assignments
could readily be made via comparison with the spectroscopy of unsubstituted pyrimidine. Furhermore, a
neorly free rotor is seen in both So and S1. With the reduction in symmety in4-m-p, we se a 100 cmi barrier
in So with a 7-fold increase upon going to S,In addition, the spectroscopic influence of the methyl group is
moe prevalent in 4-m-p than in5-:t-p. It appears at the present time that 2-m-p exhibits much the same
spectroscopy as seen in 5-m-p, particularly with respect tointernal rotation.
Addressof au
: Department of Chemistry, Purdue University, West Lafayette, Indiana 47907
WH7 (3:10)
THE MAGNETIC ROTATION SPECTRUM OF 191r: (A
A. CHANDA, F.W. DALBY, I.QZIE11 and J. SANDERS
Il..
- x 'E+)
3
We have investigated the resonant Magnetic Rotation Spectrum of the weak A f1 . - X 'E+ electronic
band of isotopically pure "Br3. With absorption techniques', overlap with the very strong B 31...., X E+
electronic band at all wavelengths makes the weak A-X system particularly difficult to study. On the other
hand, the magnetic rotation technique has strongly suppressed the overlapping B-X electronic band, and the
resulting Magnetic Rotation Spectrum of the weak A-X band had a signal-to-noise ratio of at least 350 on a
typical line. This technique is extremely sensitive to low J lines which are otherwise very difficult to observe at
room temperature.
' JA.Coxon, J., Mol. Spec.,
.,
548 (1972).
This work was carried out at: Department of Physics, University of British Columbia, Vancouver, B.C., Canada
V6T IZI.
Permanent address of Sanders: Physics Department, Univ. of Oxford, Oxford, England.
WH8 (3:27)
A SPECTRAL AND Xs STUDY OF THE Cr:MgsSiO4 CRYSTAL
B.C.YANG YQ.LIN,P.LINAND I.S.CHENO
Cr:NgsSiO4 is a new, promising laser crystal with a wavelength range from
1.lum to 1.3un, but the mechanism of its laser center still remains to be
explored.
A preliminary study of the electronic structure of the center, in both
experiment and theory, has been carried out with systematic data obtained.
Experimentally, the normal and polarized transmission spectra, and the
LIF spectra of the crystal at room temperature and liquid nitrogen
temperature were obtained and analyzed.Both the absorption and fluorescence
spectra are the most systematic up to now. It was proved that there should
in the crystal which is of
be other types of optical centers besides Cr0
importance to the laser action.
MS-X, calculations were made in the theor tical study. The electronic
structure data and energy diagrams of several optical center models which
way exist in the crystal were obtained. Comparing the theoretical results
4
with the experimental spectra,the author confirms that the complex (CrO4) center which is responsible for the
is the best model of the new optical
laser emission though (CrO)iG might also be a reasonnable model,

Address:, Physics Department, East China Normal University,Shanghai 200062,
P.R.China-
121
WH9 (3:39)
OBSERVATION OF THE J-2,
Jki-I LEVELS OF Ar-NH3 BY FAR INFRARED
DIFFERENCE FREQUENCY - SIDEBAND SPECTROSCOPY
S.W. Reev,
M.A. Dvorak, A. Grushow, W. Burns, and K.R. Leopold
The states of the weakly bound complex Ar-NH3 correlating to J-2,

k1-i NH3 have been observed using a CO2 laser difference frequency
- microwave sideband spectrometer. Over 150 transitions have been
recorded in the vicinity of 48 cm"1 . Definitive assignment of
several subbands originating in both E and w states of the J-1,
Ik-1 complex, and terminating in the upper w component of the 1-2,
Jkgl- complex have been made using combination differences.
Assignment of additional subbands are in progress. The spectra are
discussed in relation to previous work on this system.
Address of Reeve. Dvorak. Grushow. Burns. and Leonold: Department

of Chemistry, University of Minnesota, Minneapolis, N 55455
WHIO (3:56)
THE C3[1 STATE OF THE SO RADICAL
C LEU
X AND R. COLIN
The B 3E'-X3E - emission spectrum of the SO radicl has been reinvestigated at high resolution from a
microwave discharge in SO 2 using a Bruker FTS 120HR spectrograph.
Since 19321, the B3 E-state has been known to une' rgo predissociation and to preornt complex rotational
perturbations on the v=1,2 and 3 vibrational levels, but no satisfactory analyss of thes features, caused
by a C311 state, has been performed.
A new attempt which investigated both SlO and S"O isotopomers has led to new information
concerning the C31l state and will be presented.
I E. Martin, Phys. Rev.. 41,167 (1932)
2 D. Abadie, Ann. Phys. A, 227 (1970)
Address of authors Laboratoire de Chimie Physique Molculaire, Universiti Libre de Bruxelles,
50 av., F.D. Roosevelt, 1050 Brussels, Belgium.
FA4(4:08) and FA5(4:25) will be presented here at the

request of the author who must return to Japan on Friday,
122
RAI (8:30)
H S, AND NH,: VIBRATION- ROTATIONAL INTERACTIONS
Invited Paper ........................................................
30 min.
S. UBAN, Czechoslovakia Academy of Science, Prague, Czechoslovakia.
RA2 (9:03)
GAS PHASE MAGNETIC VIBRATIONAL CIRCULAR DICHROISM. A POSSIBLE WAY TO DETERMINE
THE ROTATIONAL g-FACTOR OF THE MOLECULAR ZEEMAN EFFECT
BAQU!A,.WANG AND TIMOTHY A.KEIDERLING
We have focused on gas phase, rotationally resolved magnetic vibrational circular
dichroism (MVCD) recently, The MVCD measurements of some small molecules were made at
0.5 cm"1 resolution using an FTIR spectrometer with a superconductive magnet operated at
8T.: These show that the MVCD A-terms caused by the first order molecular Zeeman effect
provide information with regard to the sign and magnitude of the rotational g-factor for
the excited vibrational state being observed in the infrared transition. The negative Aterms of some Td group molecules, CH4 and CD4, and of some C3, group molecules, NH3 and
ND3 , give evidence of a positive gj. By use of moment analysis we can calculate A,/D 0
which can be related to gj by A1/D0 a 2 (AN/98)gJ. The gj values we obtained for v4 of CH4
and for v2 Of NH3 are +0.44 and +0.9 respectively. The difference from the ground
vibrational state gj values, which were measured by molecular beam magnetic resonance
technique may be due to the limitations of our low resolution Instrument or to the
vibrational contribution.
Address: Department of Chemistry, University of Illinois at Chicago, Box 4348, Chicago, IL
60680, USA.
RA3 (9:20)
INFRARED SPECTRA OF CO-H
and CO-D
COMPLEXES IN THE 4.7 AM REGION
A.R.W. MCKELLAR
Well resolved spectra of CO-hydrogen complexes have been obtained in the
region of the CO fundamental band using a long path absorption cell and a Bomem
DA3.002 spectrometer. Typical experimental conditions are: path = 84 a;

temperature = 50 K; CO pressure - 0.2 Torr; and hydrogen pressure = 5 Torr.
Spectral lines of the complexes appear t W1 atively weak fine structure between
the strong, broad (saturated) lines of
C 0 and are accompanied by a few sharp
lines from the other CO monomer isotopes. It can be safely assumed that
hydrogen is almost freely rotating in the complex, and spectra have been
recorded using para-H 2 (which is entirely in its J=O rotational state at this
temperature), normal H2 (25% J=0, 75% J=1), and ortho-D 2 (100% J=O). As
expected, the CO-H 2 spectrum is quite different for the para- and normal H2
samples. The CO constituent of the complex is, however, not free to rotate, and
in terms of its motion the complex lies between the free internal rotation and
semirigid molecule limits.
By analogy with spectra of CO-Ar and CO-Ne recorded under similar
conditions, it is possible to assign some of the lines in the CO-H 2 and CO-D 2
spectra for the J=0 hydrogens; all of these species behave to some extent as Tshaped triatomics. However, the present challenge is to assign the spectra more
completely, ao'd it appears that some input from theoretical calculations using a
realistic intermolecular potential will be necessary to accomplish this.
Ultimately these results should help to define the potential much better than it
is currently known, and they will also yield useful predictions for the as yet
unobserved millimeterwave spectrum of CO-H 2.
Address: Herzberg Institute of Astrophysics, National Research Council of
Canada, Ottawa, Ontario KIA OR6, Canada.
123
RA4 (9:37)
FAR INFRARED SPECTRA OF HYDROGEN DINERS: COMPARISON OF EXPERIMENT AND THEORY
A.R.W. MCKE
AND J. SCHAEFER
(H2 )2 and (D2)2 have been studied in the 150 - 600 cm- 1 far infrared region
using a Bomem Fourier transform spectrometer together with long absorption paths
(-100 m) at very low temperature (20 K) and moderate pressures (20-50 torr).
Close coupled calculations have been made for these systems using an
intermolecular potential surface which is based on ab initio results, but
empirically modified to better fit a variety of experimental data, and an ab
initio dipole moment surface.
In this talk, the experimental and theretical results are compared. For
the S0(0) transition in (H2 )2 , near 350 cm- , the comparison involves the entire
band shape, including the free-free (collision-induced), bound-free, and boundbound contributions. The agreement is generally very good except for the region
from about 360-37n cm" 1 which is dominated by the broad I - 3 - 0 bouid-free
resonance. For the analogous S0 (0) transition in (D2 )2 , near 180 cm- , there
are many more sharp well-resolved lines in the spectrum. The theoretical
results for these discrete bound-bound lines are in good agreement with
experiment, both in position and intensity. The remaining small deviations
between theory and experiment should be useful for further refining the
potential surface to include its dependence on the individual hydrogen bond
lengths, which, of course, vary slightly with isotope, vibrational state, and
rotational state.
Address of McKellar: Herzberg Institute of Astrophysics, National Researrh
Council of Canada, Ottawa, Ontario KIA 0R6, Canada.

Address of Schaefer: Max-Planck-Institut fur Physik und Astrophysik, Institut
fur Astrophysik, D-8046 Garching, Germany.
RA5 (9:54)
VARIATIONAL SEPARATION OF ANGULAR AND RADIAL MOTIONS: THE GROUND VIBRATIONAL STATE
OF AR-HCN
R11yid
and William Klemperer
The microwave spectrum of Ar-HCN, while superficially that of a linear molecule, exhibits a number of anomalies. 1 2' .
The bending amplitude and the centrifugal distortion constants are 1) much larger than expected and 2) unusually sensitive
to isotopic substitution. A pseudo-one dimensional model for the ground vibrational state will be discussed. Our model
potential is of the form:
V(O,R) = V.(O) + k (R - R.(0))2
(1)
(where 9 is the angle the HCN makes with the vector connecting the centers of mass of the two subunits, and R is the
length of that vector.) The potential is arbitrary along the reaction path, R,(9), but is harmonic in R about this path.
The following form for the wavefunction is assumed:
*(0) = 00() (.
)elp
(R ;ROM9))
(2)
The functions, ,(9), 7(9) and R0 (O) are determined variationally. Notice that the maximum of the gaussian, R.(O), is not
constrained to lie along the minimum of the potential R,(#). Unfortunately, only the lowest state of a given symmetry (E,
1, etc.) can be obtained. The method is checked against solutions of the full two-dimensional vibrational Hamiltonian.
We find that the ground state data can be quantitatively explained by a potential which allows sampling of the Tshaped, Ar-HCCH like, geometry. (The T-shaped geometry is not classically allowed but significant penetration into the
region does occur). There is also a large coupling of angular and radial motions: R,(9) decreases from 4.62A to 3.76A as
the molecule bends from the linear to the T-shaped geometry. This combination of tunneling and large angular-radial
coupling gives rise to the unusual centrifugal distortion and isotope effects.
1) K.R. Leopold. G.T. Fraser, F.J. Lin, D.D. Nelson. and W. Klemperer, J. Chem. Phys. 81 (11), 4922 (1984).
2) T.D. Klots. C.E. Dykstra, and H.S. Gutowsky. J. Chem. Phys. 90 (1), 30 (1989).
Address of Yaron and Klemperer: Dept. of Chemistry, Harvard University, Cambridge, MA 02138.
124
RA6 (10:11)
MODELING THE HIGHLY EXCITED BENDING STATES, V2= 26- 42, OF I, 1E+ HCP
David Yarn, Yit-Tsong Chen, Robert Silbey and Robert W. Field
Stimulated emission pumping (SEP) spectroscopy, using the bent A, 'A" electronic state as an intermediate, allows
access to highly excited bending states of HCP'., To date, the vibrational states 1 (0,26 - 42, 0) and (0,24-26,1); with v3
even] have been observed. At this level of excitation, the classical turning points in the bend should be larger than W1,
and the hydrogen should be approaching the point where the bonding changes from predominantly C-H to predominantly
P-H. At this point, the bending coordinate must change from an arc around the C to an ac around the P. It is surprising,
therefore, that the spectra are relatively dean and the vibrational spacings do not deviate strongly from a harmonic
pattern. There is, however, unusual behavior in the rotational constant and g33 (i.e., the energy difierence between the
1=0 and 1=2 sttes). The rotational constant, which had been slowly decreasing with v3 up to v,=34, begins to increase
rapidly for v2 > 34, indicating a shortening of the CP bond as the molecle bends past W. Similarly, g:2, which changed
very little between v3=0 and 30 (from 5.0442(4)cmn- I to 5.651(2)cm-1), begins to increase rapidly above v=34 and by
v3=40 Is 8.S2cm - 1 .
Although the SEP experiment Is probing regions of very high energy, over 25000 cm- , the spectrum Isrelatively Clean;
.. sentially all of the energy is being depoeited in the bending coordinate. This suggests that the bending is elfectively a
one dimensional motion. Since the C-P bond length decreases for 3 > 4, the oue dimensional motion must be occurring
along a reaction path which includes changes in the bond lengths. The us o: methods, such as the semi-riid bender',
which reduce the multl.dimensional problem to motion along a single reaction coordinate will be discussed.
1) Y. Chen, D.M. Watt, R. Field and K.K. Lehmann, J. Chem. Phys. 38, 2149 (1990).
2) P.R. Bunker and B.M. Landsberg, J. Mol. Spectroec. 67, 374 (1977).
Address of Yaron, Ch,, Silbey and Field. Dept. of Chemistry, Massachusetts Institute of Technology, Cambridge, MA
02139.
Intermission
RA7 (10:35)
DETERMINATION SCHEMES.
l.VILIA, F.J.MELENDEZ AND R.GIL
Brown et al
The model Hamiltonian propossed by Watson and
H -2hio,
,Eh: o
is widely used for fitting the rotational spectra of molecules with an unpaired electron and
D2 h symmetry. The linear dependence ammong the molecular constants has been eliminated with a
reduction scheme
The model Hamiltonian and the number of molecular constants which participate in a reduction scheme can be divided in terms of order of magnitude. The value of zero ( reduction
scheme ) is not the only one that can give a set of linearly independent molecular constants
determination scheme ).
In order to have a good fit to the spectrum the order of magnitud must be preserved,
which constrains the range of possible values assigned to each molecular constant involved in
the determination scheme.
The fourth and eight order of magnitude constants behaivor during a fitting have been
studied according to the asymmetry parameter (K) of the molecule., It has been stablish a set
of equations relating two possible sets of constants in terms of transformation parameters.;
The transformation parameters between two possible schemes of determination have been evalua -
ted.
I .K.G.
Watson, J.,Chem., Phys.,
46, 1935 (1967).;
2J.M. Brown and T.J., Sears, J.,Mol
Spectrosc., 75, 111, (1979).-
Address of Villa, Meldndez and Gil:Area de Quimca Cu~ntica,Universidad Aut6noma Metropolitana

Iztapalapa.- Av. Mxchoacin y La Purisima, Iztapalapa, Apartado Postal 55-532, C.P., 09340,Mdxico
D.F. Tels., 686-03-22, 686-16-11.
125
RA8 (10:52)
MOLECULAR-BEAM OPTOTHERML SPECTROSCOPY OF THE 9.6 pm Y14 BAND OF BENZENE
-L.LW1TIIA,J.L. DOMENECH, G.T. FRASER AND A.S. PINE
The P,, el,,fundamental band of C0 H6 has been recorded with sub-Doppler
resolution under collisionless low-temperature molecular-beam conditions using
bolometric detection of molecules excited by tunable microwave sidebands of a
Lamb-dip-stabilized CO2 laser. The sidebands cover about 401 of the spectrum
between laser lines in which 117 transitions for J,KSll have been observed. The
overall weighted standard deviation of 24 kHz yields improved ground and excited
state rotational constants with nearly microwave accuracy. Our measured ground
state rotational constant, B0=O.18977389(3) cm-1 , is compared with several
disparate values reported previously.
Address:. Molecular Physics Division, National Institute of Standards and
Technology, Gaithersburg, MD 20899.
RA9 (11:09)
THE u
BAND OF BENZENE REVISITED
i, M-L. JUNTTILA AND A.S. PINE
The highly accurate BI value for CH, found in a molecular-beam CO-lausrmicrowave-sideband study of the 1038 cm" vj, perpendicular band (above paper) is
inconsistent with a previous Doppler-limited difference-frequency-laser spectrum
of the 3048 cm"I yj band (J. Pliva and AS. Pine, J. ol. Spectrosc. Ul, 209
(1982)]. Therefore we have recorded the molecular-beau optothermal spectrum of
v'j excited by a linear-scan-controlled color-center laser drift stabilized by
reference to a dual-wavelength polarization-stabilized He/Ne laser, The low
effective beam temperature (_8 K) completely eliminates spectral congestion,, and
the sub-Doppler instrumental linewldth (-.15
MHs) permits resolution of
essentially every transition. Revised assignments and new spectral constants
will be reported.
Address:, Molecular Physics Division, National Institute of Standards and
Technology,; Gaithersburg,. MD 20899.
RAI0 (11:26)
MOLECULAR-BEAK OPTOTHERHAL SPECTRUM OF THE OH STRETCHING BAND OF METHANOL.
1. KEjj3, G. T. FRASER,, J. T. HOUGEN AND A. S. PINE.
The OH stretching fundamental band, vi, of CH3OH has been recorded with subDoppler resolution using a color-center laser molecular-beam optothermal spectrometer.
The low effective rotational-vibrational temperature (Trot - 6 K) of the molecular
beam greatly reduces the spectral congestion from hot torsional vibrations and high
rotational levels seen at room temperature, permitting an essentially complete
assignment, a fit to a global hindered internal-rotor Hamiltonian, and identification
of several perturbations and their likely perturbers. The rms deviation of the fit
obtained when the perturbing levels were taken out is of the order of 0.001 cm"1 , The
stronger local perturbations which affect the E species (o--e-l),
K=-l and K=-2 levels
appear to be AK=O parallel-Coriolis or Fermi interactions with combinations of CH
stretching modes plus three quanta of torsion. Further study of torsion-assisted
couplings between OH stretching vibrations and the CH stretching vibrations are
needed, however, to fully understand the perturbations in this spectrum. The present
results suggest a t'rsional barrier of 439(13) cm"1 in the excited state, compared to
the ground state value of -373 cm"1 .
Address of Kleiner, Fraser, Houen and Pine : Molecular Physics Division, National
Institute for Standards and Technology, Gaithersburg, MD 20899, USA.
126
RA11 (11:43)
FlM Sri=A hM W-VInTICW
ANALYSIS OF OCIO
J. ORTIGOSO, R. ESCRIBANO, J.B. BURKHOLDER, C.J. HOWARD and W.J. LAFFERTY

The spectra of all 3 fundamental bands and 2 overtone bands, 2v, and 2v 3 , of OC1O, have
been obtained with a resolution of 0.004-0.006 cm "1 , and the analysis of these spectra has now
ben completed. Last year at this meeting, we reported the experimental details of this work as
well as a description of a computer program specifically designed to deal with the spectra of
molecules where spin-rotation effects are present. Details of an analysis of the v 1 band were
also presented.
This year we discuss the analysis of the remaining fundamentals and the observed
overtone bands (the 2v2 band is very weak and overlapped by the strong v, fundamental). Rovibrational parameters for all excited states have been determined including centrifugal
distortion spin-rotation constants. With all the accumulated information, including all the
available microwave data, we have also carried out a ground state combination difference
refitting which has yielded very precise parameters for the ground state.
The computer program has been extended to deal with the intensities of the absorption
transitions which permits us to reproduce the observed intensity patterns of the split rovibrational lines. Details of this part of the program will be also presented.
A 4feus(if Ortiaoso and Escribano: Instituto do Estructura de la Materia, ConsoJe Superior de

Inv644:taciones Cientificas, Serrano 119, 28006 Madrid, Spain
Address of Burkholder and Howard: Aeronomy Laboratory, National Oceanic and Atmospheric
Administration, Boulder, CO 80303.
Addless of Lafferty: Molecular Physics Division, National Institute of Standards and Technology,
127
RB1 (8:30)
IDENTIFICATION OF B AND C-TYPE CORIOLIS INTERACTIONS IN I I A. ACETYLENE-D 2 USING
DOUBLE RESONANCE SPECTROSCOPY
J&Lana= and R.W. Field
The identification of B and C-type Coriolis interactions in the A 1A, state is greatly facilitated by recording
double resonance spectra to the vibrationless level of the previously assigned e 1A, electronic state' of C2 D2 .
Analysis of the I and K rotational structure manifest in the double resonance spectra of the Z' state allows the
identification of B and C-type Coriolis perturbations in the
A state. This analysis can provide direct evidence of the
location of the dark A, and B, symmetry vibrational states involving V4 , V5 and V6 excitation in the still not fully
characterized A I A' state of acetylene.
IJ.K Lundberg, Y.Chen, JP. Pique, and R.W. Fjld to be published
RB2 (8:47)
ELECTRONIC SPECTROSCOPY OF JET-COOLED OROANOMETALLIC FREE
RADICALS PREPARED BY A LASER VAPORIZATION/PHOTOLYSIS TECHNIQUE
AndrwMEli. Eric S.J.Robles, and Terry A.Miller

A simple las vaporlzation/photolyls technique capable of preparing a wide variety of
organometallic free radicals for spectroscopic studie isdescibed. It makes use of an excimer laser
which vaporizes a metal sample and simultaneously photolyzes an organic precursor passing over
the surface of the metal. The metal atoms and organic fragments then react to yield the
organometallic species. Subsequent expansion into vacuum leads to extensive cooling of the
molecules. In principle, this approach could be used to prepare a wide variety of gas-phase
compounds of any metal. We will illustrate its capabilities by presenting laser excitation spectra of
several relatively simple organometallic radicals such as C&CH 3, CdCH, and CaCsH.
Address of authors: Laser Spectroscopy Facility, The Ohio State University,
120 W. 18th Avenue, Columbus, OH 43210
RB3 (9:04)
LASER EXCITATION SPECTROSCOPY OF ZINC AND CADMIUM
CYCLOPENTADIENIDES
Eric S. J. Roble Andrew M.Ellis, and Terry A. Miller
Electronic spectra of zinc cyclopentadienide (ZnC5H3 ) and cadmium cyclopentadienide
(CdCSH 5) will be presented. Preparation of these radicals, neither of which has been observed
previously in the gas phase, was achieved using a laser vaporization/photolysis technique. The AXand 9-4 electronic transitions of both of these molecules have been recorded. Assignments of
the symmetries of the low-lying electronic states of ZnCH 5 and CdCH 5 will be given and an
analysis of the vibrational structure observed in their spectra will be discussed.
Address of authors: Laser Spectroscopy Facility, The Ohio State University,
128
RB4 (9:16)
LASER EXCITATION SPECTROSCOPY OF THE MONOPYRROLIIE DERIVATIVES OF
ZINC AND CADMIUM
Eric SJ~
Andrew M. Ellis, and Terry A. Miller
Laser excitation spectra of the monopyrrolides ZnC4H4

4N and CdC4H4 N, cooled in a free
jet expansion, will be presented. This study represents the first gas-phase spectroscopic observation
of these organometallic: radicals. Several electronic transitions of these molecules have been
assigned from their excitation spectra. Furthermore, extensive vibrational structure, originating
from both metal-ring and intra-ring vibrational modes, has been observed and will be discussed.
Address of authors: Laser Spectroscopy Facility, Thle Ohio State University,
RB5 (9:28)
LASER EXCITATION SPECTROSCOPY OF THE MONOMETHYLCYCLOPENTADIENYL
COMPLEXES OF CALCIUM, ZINC AND CADMIUM
Eric .. R2We, Andrew M. Ellis, and Terry A. Miller
Using a laser vaporization/photohysis technique, we have prepared metal
monomnethylcyclopentadlenides CACH 3CSH4, ZnCH 3C5H., and CdCH3CSH 4 , in a supersonic jet
expansion and have recorded their electronic spectra using lawe-induced fluorescence spectroscopy.
A vibrational analysis of the first few low-lying electronic states of these organometallic molecules
will be presented. This study represents the first a-phase synthesis and spectroscopic observation
of these half-sandwich free radicals.
Address of autho"rs:Lwe Spectroscopy Facility, The Ohio State University,
RBS (9:40)
A NEWLOOK AT AN OLD) MOLECUM.:
THE VIBRONIC SPECTROSCOPYf OF p-DIFSOROBENZENE (-d4)
Harry J. Elston, Fred G. Todd, and C.S. Parmenter

As a prelude to future studies of molecular dynamicaj the vibronic supersonic jet
1
spectroscopy of the S&(Bz
25 )'So( A,) transition of p-difluorobenzene-d 4 (pDFB-d,) has been
investigated for the lower 1600 cm-1 of the S1 vibrational manifold. Dispersed single vibronic
level fluorescence spectroscopy has been used to establish 12 S1 fundamental frequencies.
Significant spectroscopic differences from light pDF5 occur. Two forbidden transitions not seen
in the light molecule are observed, one being a second order Herzberg-Teller transition.
Additionally, transitions with activity in a totally symmetric mode (V4~)that is inactive in
light pDFB dominate the vibronic spectra of pDFB-d,. We explore with Franck-Condon analysis
the reasons why this fundamental is not seen in the light molecule.
Address of Elston and Parisenter

47405
Address of Todd
Department of chemistry, Indiana
Department of Chemistry,
University, Bloomington, IN
Colorado State University, Ft. Collins,, CO
80523
129
RB7 (9:57)
THU 614 no SU1E1801C JUT 8IP5=t0 OF 11NOACRTLDUUTDU
D. C. Moule, H. Bascal, D. J. Clouthier, J. Karolczak, Y. G.

Smeyers and A. Nino.
The S0 - T, electronic transition in CH3CHS, CDCHS, CHCDS, CCDS
has been observed in a continuous supersonic pyrolysis Jet as a
laser phosphorescence excitation spectrum. The potential surface
for the torsional - wagging internal coordinates were mapped out
with abinitio molecular orbital calculations with a 6-31G* basis
in which the structural parameters were fully relaxed. The kinetic
and potential energy data points were fitted to analytical double
These were incorporated into a two fourier expansions.
Hamiltonian matrix in the torsion and wagging
dimensional
coordinates and symmetrized by the G. point group and solved for
the energies and wavefunctions. The spectrum calculated from the
the frequencies and Franck - Condon factors was fitted to the
observed "hot" and cold band spectra and refinements were made to
the potential surface.
Address of Mule and Bascal:Department of Chemistry, Brock

University, St. Catharines, L2S3AI, Canada.
Address of Clouthier and Xarolczak:Department of Chemistry, The
University of Kentucky, Lexington, KY, 40506 - 0055
Address of Smevers: Instituto de Estructura de la Materia, Consejo
Superior do Investigaciones, C. Serrano 119 - 28006, Madrid, Spain
Address of Nino: Escuela Universitaria do Informatica, Universidad
de Castilla - La Mancha, Ronda de Calatrava s/n, Cuidad Real,
13071, Spain.
Intermission
RB8 (10:25)
AXIS-SWITCHING CORRECTIONS TO THE DUSCHINSKY EFFECT
TAKAMASA MOOSE AND JON T. HOUGIN
1
Early work on the Duschinsky effect concentrated on relating vibrational modes in one
electronic state to those in another by mans of a simple rotation and translation in
vibrational coordinate space:
xi' = Ek AikXk + Ci ,
where the subscripts i and j range over the 3N-6 vibrational degrees of freedom. Because of the
different equilibrium geometries in the two electronic states, however, the form of the Eckart
conditions separating vibrational and rotational motion will be different. The consequences of
this difference for rotational intensity distributions (assuming molecular shapes frozen at
their equilibrium geometries in the two electonic states) has already been investigated (axis
switching ). In the present talk we examine the consequences for Franck-Condon overlap
integrals in electronic transitions of polyatomic molecules. Our treatment differs somewhat
from a related investigation of dskan.
We have found that in general the indices i and j above must be augmented to include the
three rotational degrees of freedom, in addition to the 3N-6 vibrational modes. The resultig
formalism, when it is applied to condensed phases, remains almost unchanged from Duschinaky's
original treatment, a result which is not surprising, since the three "rotational" degrees of
freedom of the isolated molecule then become simply large-amplitude librational (i.e., special
vibrational) modes. The resulting formalism is somewhat more difficult to apply to gas-phase
high-resolution spectra since vibrational and rotational motions must be considered
simultaneously We are presently in the early stages of exploring the latter question, both
algebraically and numerically, for various molecular geometries and geometry changes. The
results of this investigation will be reported
IF. Duschinsky, Acts Physicochimica URSS, 7, 551-566 (1937).
2
j. T. Hougen and J. K., G. Watson, Canad. J. Phys. 43, 298-320 (1965),
3I. dzkan, J. Mol. Spectrosc. 139, 137-162 (1990),
Address of Momose: Department of Chemistry, Faculty of Science, Kyoto University, Kyoto 606,
Japan
Address of Hougen: Molecular Physics Division, National Institute of Standards and Technology,
130
RB9 (10:42)
ANALYSIS OF THE PHOTOLUMINESCENCE SPECTRA OF EXCHANGE-COUPLED Mo3+ PAIRS INONEDIMENSIONAL LATTICES OF CsMgC 3 AND CsCdBr
LMAR EX, A.FRANCIS, G. MCPHERSON, P. MC RTHY
High-resolution luminescence spectra of CsMgC13 doped with M03+ were found to contain bands that are very
temperature sensitive between 5K and 2K and that can be assigned to exchange-coupled Mo3+-V-Mo3 pair-centers
(V=divalent vacancy). When the lattice is doped with both Mo + and Lit, pair formation is inhibited and the spectra
are principally those of the single Mo 3+ cation. Well resolved multi-line luminescence spectra have been obtained
from exchange-coupled Mo 3+ pairs in the far red and near infrared. Both spectral regions reflected the ground state
manifold splitting as calculated from EPR spectroscopy. The near 1R luminescence region provided the best
quantitative agreement between the optically observed ground state manifold and that calculated from the EPR data.
Address of Marney and Francis: Department of Chemistry, University of Michigan, Ann Arbor, Michigan 48109.
Address of M phn: Department of Chemistry, Tulane University, New Orleans, Louisiana 70118.
AddessfMcarth: Department of Chemistry, Canisius College, Buffalo, NY 14208.
RBIO (11:59)
HIGH PRESSURE ODNI SPECTROSCOPY OF TRIPLET BENZOQUINONE SYSTEs
J.
.L.ABE AND I. Y. CHAN

Optically Detected Magnetic Resonance (ODI) experiments under pressures
up to 35 kbar have been performed on p-bensoquinone (IQ) in dibromobensene and

neat IQ-d,.
cell,
High pressures were obtained using a Merrill-Bassett diamond anvil
The microwave magnetic field was coupled to the sample by a carefully
positioned hairpin loop.

The zero-field parameter D of SQ's lovest triplet
state, 31
(n*),
exhibited an enormous pressure sensitivity., Such a hypersensitivity to pressure

has never been observed. This behavior is interpreted as originating from the
vibronic interaction of a nearby (340 cm-1) Snw* state. A phase transition of BQd. was observed at 6 kbar.
Address of Baber and Chan: Department of Chemistry, Brandeis University, Waltham,

MAssachusetts, 02254,
131
RB11 (11:16)
,Approximate Quantum Numbers
n the Optical Speotrum of H02
Stephen L. Coy and Kevin K. Lehnann
The optical spectrum of NO2 obtained in jet expansion fluorescence spectra by

Persch et. al. (1], providing data on band origins shows a highly mixed spectrum
with near-GOE level statistics, including level-repulsion. Microwave-detected
microwave optical double resonance data obtained in our work (2], providing data
on the distribution of levels at higher angular momentum, shows an ergodic spectrum
with no detectable level repulsion. We examine the two data sets in the light of
a multiple bright state model [31, and a related K-breakdown or weak-breakdown
model. We find that the band origin data is consistent with a multiple bright
state model with approximately 4 bright states mixed into each observed state. The
high J data is consistent with the K-breakdown model in which Coriolis-coupling
matrix elements are much smaller than the bright state - dark state vibronic
interaction. An experimental test of this model is proposed. This indicates that
the presence of approximately conserved quantum numbers in a molecular spectrum
complicates the application of statistical measures of ergodicity.
1. G Persch, E Mehdizadeh, W Demtroder, Th Zimmermann, H Koppel, and LS Cederbaum,
Ber. Bunsenges. Phys. Chem. 92, 312(1988).
2. KK Lehmann, SL Coy, Ber. Bunsenges. Phys. Chem. 92, 306(1988).
3. SL Coy, KK Lehmann, Phys. Rev. A 40, 5935(1989).
Address of Coy: Massachusetts Institute of Technology, 18 Vassar Street Rm. 6234B, Cambridge, Massachusetts 02139
Address of Lehmann:
Princeton University, Department of Chemistry, Washington
Road, Princeton, New Jersey 08542
RB12 (11:33)
Tropyl (cyClo-C 7 H7 ) Radial Electronic States observed by Resonance Enhanced Multiphoton
Ionization Spectroscopy
Russell D. Johnson III
Two-photon electronic absorption spectra of the tropyl radical (cyclic CH 7) have been
observed by Resonance Enhanced Multiphoton Ionization Spectroscopy (REMPI) from 415 to 590
nm, corresponding to 34000 to 48000 cn 1 1. Two Rydberg series are assigned and an ionization
potential determined: np, 6=0.35; nf, 3=0.05; IP=50177 cm-1 . Vibrational activity of the
Rydberg states was observed and the frequencies were found to be similar to the ion: w2 =862
cm- 1 (ring breathing), 2wg = 1528 cm- 1 (ring bending), and 2 w2o=12 84 cm- (CH out-of-plane
bend).,
Addra'
National Institute of Standards and Technology

Chemical Kinetics and Thermodynamics Division
Gaithersburg, Maryland 20899
132
RBI13 (11:50)
MULTIPHOTON IONIZATION SPECTROSCOPY OF DIFLUORONMYL RADICALS
I~k= W.jHudgens, Russell D. Johnson 111, Elin P. Tsai, David V. Dearden, and
Sherif A. Kafafi
The structures and optical spectroscopy of the CHF, radical and cation were studied by 4b in1id molecular
orbital calculations and by experiment. Ab iniflo calculations at the MP2/6.31G* theory level found that the optimum
structure of the Rc 'A,CHF2 cation belongs to the C,, point group with r(C-F)- 1.2424 A, r(C-H)- 1.0883 A, and
radical belongs to the C,point group
I F-C-F -119. 190. The optimized structure of the ground state CHF: (kCWA)
with r(C-F)- 1.3360 A, r(C-H)- 1.0843 A, LF-C-F - 111.519, and LH-C-F - 113.650. The ab inidlo angle
between the F-C-F plane and the C-H bond Is t.-44.530. Vibrational fiequencies for each CHF, species were
computed. The electronic spectra of CHF2 and CDF3 radicals were observed lbetween 330-430 nm using mass resolved
resonance enhanced multiphoton ionization (REMPI) spectroscopy. These spectra arose from two-photon resonances
with planar Rydberg states. A third laser photon ionized the radicals. Spectroscopic constants were found for the
(3p) Rydberg state of the CHF2 radical (.-49312(10) cm*', so;(C-F str) - 1358(15) cm*', P; (CF: scissors)
680(20) cm"l, Y: (OPLA) - 1022(8) cm*') and of the CDF, radical (oo.- 49323(10) cm*', P; (C-F str) - 1300(15)
cm, ';(CF, scissors) - 650(5) cm", t,' (OPLA) - 864(13) cm"). The REMPI spiectra exhibited v"- 1-5 hot bands
of the I 'A' radical. Modeling of these hot bands with a quartic double-well potential gives the inversion barrier,
B,,.-2800(500) cm*", and 0.-49(6)*.
Address of Hudggrns. Johnson, Tsai. and Dearden:

Chemical Kinetics and Thermodynamics Division
National Institute of Standards and Technology
Glaithersburg, MD 20899
AdMU a ffl :
Department of Environmental Chemistry and Biology
Johns Hopkins University School of Hygiene and Public Health
615 North Wolfe Street
Baltimore, MD 21205
133
RCl (8:30)
INTERACTION OF ROTATION AND LOCAL MODE TUNNELING INOVERTONE
SPECTRA OF XH2 MOLECULES
K.Leh~mann
It is now well established that the overtone spectra of mos hydrides is dominated by
transitions to states that are best described by the 'local mode' model where the vibrational energy is
localized on a single X-H bond. For the case of exactly equivalent X-H bonds, this vibrational
excitation tunnels between these bonds, leading to a lifting of the exact degeneracy of the different
linear combinations corsponding to the irreducible representations (which are the eigenstates of
the vibrational Hamiltonian). A model Hamiltonian that describes the effects of rtation of the local
mode states will be discussed. In the limit where the tunneling frequency is much less than the
rotational frequencies, the eigenstates of this Hamiltonian display the rotational structure consistent
with the dynamically reduced symmetry of the molecule. For example a XH4 molecule give a
symmetric top spectrum. Further, tunneling must now reoient the rotational angular momentum (in
the body fixed frame) as well as transfer the vibrational action, As a result, the rotation about the
proper axes can dramatically slow the rate of tunneling.
Addms.f1dm
: Department of Chemistry, Princeton University, Princeton, NJ 08544
RC2 (8:47)
POLARIZATION SPECTROSCOPY INTHE LIMIT OF STRONG SATURATION
LX L jah m and Frank Spano

Polarization spectroscopy is one of the miost sensitive methods of derction of OpticalOptical double resonance. It is based upon the differential population of the different M levels of
the pumped state. As such one would expect that the strength of the signal would decrease in the
limit of strong saturation. However, explicit solution of the coupled Maxwell-Block equations
shows that if one has stong saturation and an optically thick sample, then one finds that as a result
of pulse reshaping, the distribution of M level populations is even mrie strongly peaked than in the
linear response limit, but of the opposite sense, t.e. for R brnch lin the population peaks for M 0.9 J with a FWHM of only -0.25 J.
AdtiAn.1iwmna: Department of Chemistiy, Princeton University, Princeton, NJ 08544

Addrs of SnAn- Departint of Chemistry, Temple University, Philadelphia. Penn. 19122
RC3 (8:59)
PERTURBATIONS INTHE v1 AND 2v! SPECTRA OF PROPYNE
E R. Th. Kerstel, K.K. Lehmann, A. Mclroy, D.J. Nesbitt, D.H, uzte and G Scoles
High resolution, molecular beam spectra of the fundamental and first overtone of the
acetylenic C-H stretch in propyne have been obtained in a warm expansion (35 K). Both
spectra are perturbed. The fundamental has an anomalous K structure due to a distant
perturber. This K structure is exactly reproduced at each value of J. The assignment of the
perturber involves calculation of the spectroscopic constants using the SPECTRO program.
The appearance of the overtone spectrum is qualitatively different. Hem we observe many
weak, local perturbations to the spectrum. Deconvolution of the spectrum provides
infornation on the coupling of the C-H stretch to the bath states. The overtone spectrum
thus provides insight into process of intramolecular vibrational energy redistribution (IVR)
Address of Mcltroy and Nesbitt: Joint Institute for Laboratory Astrophysics, University of
Colorado and National Institute of Standards and Technology, and Department of
Chemistry and Biochemstry, Umversity of Colorado, Boulder, CO 80309-0440.
Address of Kerstel. Lehmann. Pate and Scoles: Department of Chemistry, Princeton
University, Pnnceton, NJ 08544.
134
RC4 (9:16)
DOES A HEAVY CENTRAL ATOM REDUCE THE RATE OF VIBRATIONAL
ENERGY RELAXATION ?
E.R. Th. Kerstel, K.K. Lehmann, T.F. Mentel, B.H..Pala and G. Scoles
We have used high resolution infrared spectrocopy to study the IVR process in the
series of molecules (CH 3)3X-COC-H (X = C,Si, and Sn). Our optothermal spectrometer
is interfaced with two color center lasers that allow us to obtain both the fundamental and
first overtone spectra of the acetylenic C-H stretch. All six spectra show homogeneously
broadened lines. The width of the Lorentzian lineshapes corresponds to the lifetime of the
initial vibrational vxcitation of the C-H stretch. In the fundamental ,e find that the
linewidth decreases as the mass of the central atom increases suggesting that a heavy atom
does inhibit IVR. The homogeneous lifetime is about 200 ps in the carbon species and
increases to about 6 ns in the tin compound. However, a simple mass effect cannot fully
erplain the measured linewidths in both the fundamental and ovrtone. Other possible
explanations of the data will he presented.
Address of Kerstel. Lehmann, Mentel, Pate, and Scoles: Department of Chemistry,

Princeton University, Princeton, NJ 08544.
RC5 (9:33)
STUDY OF ENHANCED IVR IN MOLECULES WITH HINDERED INTERNAL
ROTATION USING HIGH RESOLUTION INFRARED SPECTROSCOPY
E.R. Th. Kerstel, K.K. Lehmann, T.F. Mentel, BJi..a,
and G. Scoles
Using an optothermal molecular 'eam spectrometer we have measured the vj and 2vl
spectra of several terminal acetylenes. We have studied a series of small acetylenes,
propynal, 3-fluoropropynal, and vinyl acetylene, where the density of states increases
through the series. These spectra show numerous weak, local perturbations characteristic
of the IVR process. From these assigned spectra we can determine the homogeneous
lifetime of the initial vibrational excitation. We have also attempted to record the spectra of
the methyl substituted compounds butynone and 3-methyl butenyne, related to the previous
compounds by placing a methyl group on the third carbon. In the fundamental region of vI
we observe no spectrum, indicating that the IVR lifetime is decreased by the addition of the
methyl group. We are, however, able to obtain a spectrum in the ethylene region of
3-methyl butenyne suggesting that these vibrations are more resistant to the IVR ,'ate
increase brought about by the addition of the methyl group.
Address of Kerstel. Lehmann. Mentel. Pate. and Scoles: Department of Chemistry,
Pnnceton University, Princeton, NJ 08544.
135
RC6 (9:50)
ROTATIONALLY RESOLVED, MOLECULAR BEAM, OVERTONE SPECTROSCOPY OF
HYDROGEN-BONDED COMPLEXES: 2vl OF (HCN) 2 AND HCN-HF
E.R.Th. Kerstel, T.F. Mentel, B.H.Paie, and G. Scoles
We have used a 1.5 pm color-center laser, with the optothernal detection method, to study
the vibrational predissociation in the 2vj bands of HCN dimer and HCN-HF.
For HCN dimer the complexation-induced redshift of -6.3923(5) cm-1 isnearly exactly
equal to twice the fundamental redshift, indicating a very small (0.1 %)increase in the
anharmonicity of the CH stretch potential. However, the much smaller than twice the fundamental
redshift (-1.2905(5) cm-'), observed in the overtone of HCN-HF, indicates a relatively large (1 %)
decrease in the anharmonicity. The linewidths of the HCN dimer spectrum are instrument limited,
giving a lower limit of 11 ns to the lifetime. The upper limit is given by the 90 gts time-of-flight
from laser crossing to detector. In the case of HCN-HF we find linewidths broader than the 22
MHz instrumental width. The homogeneous contribution to the overall linewidth is roughly 15
MHz, which compares to a 9.9 MHz Lorentzian component that was needed to fit the fundamental
transitions. Presently, efforts are underway to measure the overtone linewidths at improved
resolution.
Address of Kerstel, Mentel, Pate, and Scoles: Department of Chemistry, Princeton University,
Princeton, NJ 08544.
Intermission
RC7 (10:25)
RE-EXAMINATION OF THE ELECTRONIC SPECTRUM OF HCP
MA.MUQLoand K.K. Lehmann
In 1969, Johns et al published an extensive study of the electronic spectrum of HCP and
DCP in the near UV., We are in the process of re-examining this spectrum using pulsed dye laser
excitation and fluorescence detection in a pulsed jet apparatus. This work has demonstrated that
their is an abrupt cut off of fluorescence near 41600 cm-1 , which we interpret as do to
predissociation oit
the ground electronic surface. The spectrum shows a density of perturbations
throughout the singlet systems that indicate substantial mixing with the still sparse Solevels. The
spectrum in the region a few thousand wavenumbers belcw dissociation is very rich, with about 3
times the number of bands as a harmonic estimate of the total density of S1 and S2 vibrational
levels. Most of the levels are unassigned, though it is clear that the origin of the "C'state (now
known to be S2 ) is well below the earlier estimate. We plan Zeeman quantum beat measurements
which we hope will aid in assignment.
Address of Mason and Lehmann: Department of Chemistry, Princeton University, Princeton NJ 08544
136
RC8 (10:42)
VIBRONIC STRUCTURES AND PREDISSOCIATION DYNAMICS OF TRIATOMIC CLUSTER HgAr 2
M. OKUNISHI, K. YAMANOUCHI, AND S.:TSUCHIYA
An HgAr 2 triatomic cluster was investigated by the measurement of laser induced
fluorescence spectra of the A-X and B-X transitions and optical-optical double
resonance spectra of the E-A transitions.,
The fundamental wavenumbers were
determined to be Wl = 26.1, W 2 = 11.9, and C)3 = 28.4 cm"1 for the A state and W1
= 23.6 and C02 = 10.1 cm"1 for the B state.
A large amplitude motion of one Ar atom
with respect to an HgAr+ ion core was proposed as an characteristic vibrational
motion in the lowest Rydberg i state based on the fundamental wavenumbers of CJ 1 =
102 and CJ2 = 5 ca'l,
The predissociation process in the B state, HgAr2 (B)->HgAr(A)+Ar, was also
investigated.
Using the vibrational state distribution of the HgAr fragment in the
A state, the dissociation energies of HgAr 2 to Hg + Ar + Ar were derived to be 367,
533, and 247 cm"1 for the X, A, and B states, respectively.
Qk niahi: Institute for Molecular Science, Okazaki 444, Japan

Adssf YasanoUchi, na
b : Department of lure and Applied Sciences, College
Ars
of Arts and Sciences, The University of Tokyo, Neguro-ku, Tokyo 153, Japan
RC9 (10:54)
LASER PHOTOELECTRON INVESTIGATION OF JET-COOLED 1,4-DIFLUOROBENZENE.
John P.Lia,
Xinbei Song, James P. Reilly.
Laser photoelectron spectra of jet cooled p-difluorobonzene have been obtained

uming nanosecond and picosecond ionization pulses.
Previously unobserved
vibrational levels of the B2 g ion ground state have been recorded.
Picosecond pulses have been used with pump - probe multiphoton ionization
techniques and laser photoelectron spectroscopy to study the dynamics of the B
lowest excited state in p-difluorobenzens. Vibrational levels have been studit
including several
shown previously to exhibit intramolecular vibrational
redistribution (IVR), as well as identifiable Fermi resonance states both above
and below the reported IVR threshold.
Address: Department of Chemistry, Indiana University, Bloomington, IN 47405.
RC1 0(11:06)
TW-COIR PICOGEOKt HJUff~a011M SlUD
Xinb
OF 1WR IN ATIK(ANIIM AND
. Jchn P. lucia and Jamrs P. Reilly

Tim
dqwdent
lntmolcaw
vibratimal
relaxation
(1WR)
in
the
excited
electrcnic state of alkylanilins and akylbmzene molecule

was directly "imitored
by mployig a t -010tan imization prces.
Rbtoelectrnm were prodcied by tcoo
pumpizabs icwutizt=e
ixx~xed by picaneoi laser pulss Imigingi
on a jetcoled molecular beam.
Their kiratic enrgies of potoelectrca
wre measured by
a time of flight method.
With the piooseoxd pum
laser tuned to different
vibraticmal modes in the wa.ited electronic state of these
oleculs and the pobe
lamer adjusted to the different delay tis,
photoelecxtn spectra wae
roordd.
The
extur.d
cain
exhlbit rimarkably
osfornatin
different
(tram)
and the coiled
chan
oonformaticn
IVR behavior.
(gwiche)
Osparison of the rates of IVR in these

oofcemtimal dewdlnce of the ionizatin ptential
molecules will be made.

The
in these molecules will also be discassed.
Address: Departmt of (lumistry, University of Indiana, Bloming,
IN 47405
137
RC11 (11:18)
XMWU
0~
LM
AI3f
K. 23,.
P. REMlL.
HmMwnc
M A M=SM
Diermetsdesigned to simplify methan's

#vtoeounJtic spectrometer have beow perftmed.
; NO
mrtmie
IS A W~4 OVE
qectzi
as
dimrvd
with
A Sdamrtz Ti: Sapifre laser operating in the rizq 0cfqticnU

(aPWUdm2te
linimeidh 0.001 co--) ws tuned via an intraceivity scanilng steIon and glVqlAt*
assemby.
Positioned within the laser, cavity was a newly designed cryostatically
cooled p*htoaoustic call.
2iis call was capable of cooling the wthmne amle
to liquid nitrogen teratures with no windw wsarig effects.
H1i
reolution~ low temprature pAiotoa~tic spectra wa r oza
169c
T V.~
cneeda
mat4~n
region of tha V1 + 3
limited lirawdth
(0.0D cmFJ
and riumad rotational
spectral
doeved.
h=:
within
mil
Near doplr
tcigasticn
wa
Dparmet of Omistry, Indiana University, BlocaingtiOn, n? 47405
RC1 2 (11:30)
RPIMADXS1C 0V'ISEUIp6cnsY oF nPoNE
2MUMI AND 3. P. REMLY
Iiw vibrational third oveton*ec~atrum Of the acatylai
C-H strtdx, of propna
wee dtAie
by intracavity p1hotnoutic syectroswI with a reolutioni limited
by roam taaraure
Dopler broedunin
and priuslr
bneidening.
Oaperq thA
expriutal qsectrm with syamtric top slilaticn, it was foun
that all the
peaks in the P and R branches match Wiits Well Within the
aszeOMt precision
of 0.02ca-l %hean J is larger than 10. Hmuv'er, for J les
than 10, extra peaks
appared in the vqweim*Ana spectrum. in addition, deviation of positions of peaks
from simulation was found. A possible eaplanation is that the traitional ue
state is perbirbed. it wans possible to assign all peaks. But se
features of the
spetrum have not yet been explained.
AdM
M~atm*n of Omistry, Indiana University, Bloomirqtcn, MN474905.
RC1 3 (11:42)
INVESTIGATION OF DCL STRETCHING VIBRATIONS IN HYDROGEN BOND
DIMERS
Z.Waig and
J. W.
Bevan
A diode laser cw supersonic jet spectrometer has been used to investigate

vibrations in the DCl stretching fundamental frequency regions in tetratomic and
pentatomic hydrogen bond dimers. Results will be reported for N 2--DCl, OC--DCl,
C0 2 --DCI and DCN--DCl. Where appropriate the experimental results will be
correlated with predictions based on theoretical calculation.
Chemistry Department, Texas A&M University. Coligge Station. Texas 77843
138
REI (1:30)
SUBMILLIMETER MICROWAVE SPECTROSCOPY
INGORKY, USSR: CURRENT RESEARCH
Invited Paper ................................. . . ..............
A- F KRUNO
. 30 min.
Applied Physics Institute, USSR Academy of Science,
Gorky, USSR 603600.
RE2 (2:03)
MILLIMETER AND SUBMILLIMETER SPECTRUM OF HIGHLY EXCITED STATES OF WATER
J.QZEARSON T. J. ANDERSON, E. HERBST, AND F. C. DE LUCIA
Although only a few transitions of water have significant absorption strengths at ambient temperatures in the
millimeter and submillimeter spectral region, a number of additional transitions are observable in more highly excited
sources. Perhaps the most significant of these are in astronomical sources, a number of which may be associated with
interstellar masers.1 This is extremely fortunate because although astronomical water sources are ordinarily difficult to
observe because of atmospheric attenuation, these highly excited transitions have no systematic relation to the
adsorptions in the ambient atmosphere. In this paper we report the observation of a number of such transitions in the
ground as well as 010, 020, 100 and 001 vibrations states.
'K. M. Menton, G. J. Melnick, and T. 0. Phillips, Ap. J. (Letters) 350, L41 (1990).
Address of Pearson and De Lucia: Department of Physics, 174 W. 18th Avenue. The Ohio State University,
Columbus, OH 43210.
Adringflkrksto Department of Physics, Duke University, Durham, NC 27706.

Addres of Anderson: Department of Chemistry, Physical Sciences, Bdg. 1, UC Irvine, Irvine CA 92717,
RE3 (2:20)
CYCLOPROPANE-SULFUR DIOXIDE. MICROWAVE SPECTRUM AND STRUCTURE
A. M. ANDREWS, K. W. HILLIG II, AND R. L. KUCZKOWSKI
The microwave spectrum of the cyclopropane-sulfur dioxide van der Waals complex
has been observed by Fourier transform microwave spectroscopy. The spectrum exhibited
a- and c-dipole selection rules; the c-type transitions were split into doublets of unequal
intensity separated by about 200 kHz. The stronger and weaker c-type transitions were
each fit independently with the a-type transitions using the Watson S-reduced Hamiltonian
to rotational constants A = 6176.635(7) MHz, B = 1258.497(1) MHz, C = 1180.1G1(1) MHz for
the stronger transitions and A = 6176.828(8) MHz, B = 1258.497(1) MHz, C = 1180.101(1)
MHz for the weaker transitions. The complex has Cs symmetry. The C2 axis of sulfur dioxide
lies in the CCC plane nearly parallel to a C-C bond with the oxygens straddling the plane; the
center of mass of the sulfur dioxide is 3.31 A from the C-C bond center, The splittings in the
spectrum suggest an internal rotation of the cyclopropane subunit..

139
RE4 (2:32)
CYCLOPROPANE-WATER: MICROWAVE SPECTRUM AND STRUCTURE
A. M. ANDREWS, K. W. HILLIG II, AND R. L. KUCZKOWSKI
The microwave spectrum of the cyclopropane-water complex has been observed by
Fourier transform microwave spectroscopy. Only a-type transitions were observed in the
spectrum; they were split into doublets of unequal intensity separated by 0,5 to 2 MHz. The
stronger and weaker transitions were fit separately to rotational constants A - 19950(100)
MHz, B = 2158.845(5) MHz, C = 2340.321(5) MHz and A = 19945(160) MHz, B - 2158.843(7)
MHz, C = 2340.876(7) MHz, respectively. The water is hydrogen bonded to the center of an
edge of the cyclopropane; the hydrogen bor., is nearly linear (bond center-H-O angle =
180(5)0) with the 0 and bonded H in the CCC plane. The H to edge distance is 2.35 A. The
position of the free H is uncertain. Nuclear spin statistics and isotopic data indicate that the
splittings in the spectrum arise from an internal motion of the water subunit which
exchanges the two hydrogens.
Ad.djei:' Department of Chemistry, University of Michigan, 930 N. University Ave., Ann

RE5 (2:44)
INVESTIGATIONS OF LINE BROADENING AND LINE SHIFT PARAMETERS IN LOW J ROTATIONAL TRANSITIONS OF
CARBON MONOXIDE.
S. P. BELOV, M. YU TRETYAKOV, AND
a. D.
SU
The J=2-1, 3-2, and 4-3 rotational transitions of CO have been measured using the RADI
microwave spectrometer at the Applied Physics Institute in Nizhny Novgorod. The pressure shift
and broadening parameters were meawured for the J=2-1 and 3-2 transitions. This was done with CO
(self broadening) and C02 (foreign gas broadening). The unperturbed transition frequencies are
believed to be accurate to two kilohertz, These improved frequency measurements should be useful
in planetary atmosphere research. Details of the experimental results will be presented.
Address of Below and Tretyakov :, Institute of Applied Physics,, Nizhny Novgorod, USSR.
Address Suenram ,: Molecular Physics Division, National Institute of Standards and Technology,
Gaithersburg, Maryland 20899
RE6 (2:56)
PRESSURE BROADENING OF WATER BETWEEN 80 K AND 600 K
I. M.GOYEE. J.
M. DUTrA, C. R. JONES, and F. C. DE LUCIA
The results of recent experiments of water pressure broadened by 02, N2, He, and H2 will be presented. The
313-220 and 4, 4-3.,transitions of water (H20)were studied between 80 K and 600 K., Results for the temperature
dependence of the pressure broadening parameters are compared with predictions from theory and with previous
experimental results. Low temperature measurements were made in a collisionally cooled cellt with a continuously
variable temperature between 80 K and 300 K. Static measurements were made in a quartz cell enclosed in an oven
with a continuously variable temperature between 80 K and 600 K.
IT. M.Goyette and F. C. De Lucia, J. Mol. Spectrosc. 143, 346 (1990).
Address of Goyette and De Lucia: Department of Physics, Tfie Ohio State University, 174 West 18th Avenue,
Columbus, OH 43210-1106.
Address of Dutta and Jones. Department of Physics, North Carolina Central University, Durham NC 27707.
140
Intermission
RE7 (3:27)
THE GROUND TORSIONAL STATE OF ACETALDEHYDE.
I. KLEINE,
J., T. HOUGEN, R. D, SUENRAN, F, J, LOVAS AND
M., GODEFROID,
New microwave measurements on the ground state of acetaldehyde have been

carried out using a Fourier transform microwave spectrometer in the region of 7 to 26
GHz (typical measurement uncertainty 4 kHz), and a conventional Stark spectrometer in
the region from 45 to 116 GHz (uncertainty:. 40 kHz). These new ground state
measurements and remeasurements have permitted a much better fit, using two
theoretical models, of a data set containing far-infrared combination differences from
the literature, microwave transitions from the literature and the new microwave
transitions measured in this work, The root-mean-square residuals obtained are only
slightly larger than the estimated measurement accuracy. The first theoretical model
is a high-barrier effective Hamiltonian for one vibrational state only, based on
Fourier expansions in terms of the form cos(2w/3)(pK-o). The second model is based on
calculations using an internal-rotation potential function. The present successful
fits using either model indicate that earlier fitting problems using the second model
were caused by problems in the original microwave data set, rather than by problems
inherent to the model, at least for the ground torsional state of acetaldehyde.
Similar techniques are now being tried in order to fit simultaneously the ground
torsional state (vt=0), the first excited torsional state (vt-l) and far-infrared
transitions from the literature (vt-l-0).
Address of Kleiner. Honan. Suenras and Lovas : Molecular Physics Division, National
Institute of Standards and Technology, Gaithersburg, MD 20899, USA.
Address of Godefroid :,Laboratoirs de Chimie Physique Moldculaire, Universit6 Libre de
Bruxelles, CP160, 50 av. F-D. Roosevelt, 1050 Bruxelles.
RE8 (3:44)
AN INVESTIGATION OF THE MICROWAVE SPECTRUM AND MOLECULAR STRUCTURE OF SULFONYL CHLORIDE
ISOCYANATE
OKSIK JO, F. J. LOVAS, R. D.;SUENRAM A,. JACK D, GRAYBEAL
An electron diffraction study I of sulfonyl chloride isocyanate, SO2 CINCO, could not
make a definitive choice between the system being a single isomer with an SCl-NC
dihedral angle of 94' or a mixture of two isomers having angles of 71' and 110.
The
microwave spectrum of SO2 ClNCO has been investigated between 7 GHz and 26 GHz using
both a conventional Stark spectrometer and a Fourier transform spectrometer. The spectra
of two isotopic species (35 CI and 37 C,) were assigned and the rotational constants and
the nuclear quadrupole coupling constants for 35 CI, 3 7 C, and 14N were determined. Using
the six rotational constants derived from the assignment and parameters relating the
-SO2 moiety structure from the electron diffraction study and other studies of molecules
containing the S02 group, the dihedral angle was found to be 93.86'(12) and the
JNCO = 175.68(6), This study indicates the existence of only a single isomer at the
temperature of the Fourier spectrometer experiment and a nonlinearity of the NCO group
as has been observed in other similar systems. The value obtained for 35 CI,
zz = -71.6 MHz indicates a S-Cl bond ionicity of 35%.
1
Brunvall, J. and I. Hargittai, J.C.S. Dalton, 299 (1978).
Address of Jo and Graybeal: Dept. of Chemistry, Virginia Polytechnic Institute and State
University, Blacksburg, VA 24061-0212.
Address of Lovas and Suenram: Moiecular Physics Division, National Institute of Standards
and Technology, Gaithersburg, MD 20899.
141
RE9 (4:01)
MICROWAVE SPECTRA OF MONOHALOGENATED ALLENES:
AND IODEALLENE
TERUHIKO OGATA AND YUZURU NIIDE
CHLOROALLENE, BROMOALLENE,
The microwave spectra of CIHC=C=CH2 , BrHC-CwCH 2 , and IHC-C-CH2 have been studied by
a conventional Stark modulation spectrometer. The rotational constants in A, B, and C in a
vibrational ground state were determined from both a- and b-type transitions frequencies.
The nuclear quadrupole coupling constants Xaa' X bb' Xcc , and Xab for chlorine,
bromine, and iodine have been determined from the hyperfine splittings. The molecular
structures which reproduce the observed moments of inertia were obtained under the
reasonable assumptions.
Systematic changes among the structural parameters in the series of monohalogenated
allenes, XHC,,C-CH 2 (X a H, F, Cl, Br, and I) were observed. The bond lengths and the
quadrupole coupling constants for halogenated ethenes, allenes, and ethanes, revealed that
the double bond in allenes has more single bond character than that in ethenes.
Address of Teruhiko Ogata: Faculty of Liberal Arts, Shizuoka University, Shizuoka 422
Japan.
Address of Yuzuru Nide: Department of Mathematics and Physics, National Defense Academy,
Yokosuka 239 Japan.
RE10 (4:13)
ROTATIONAL AND VIBRATIONAL COLLISIONAL PROCESSES IN CH3 CI
TW. A
F. C. DE LUCIA, D. D. SKATRUD
The rates of several collisional processes have been measured in CH 3CI using time-resolved infrared/mmwave double resonance. This study was performed to characterize further collisional energy transfer processes
found in other methyl halides previously studied at Duke: 13 CH3F and 12 CH3 F..
A process was discovered' in CH3F that thermalizes rotational levels of the same symmetry type within a
vibrational state. The cross section for this process is large enough that it makes a significant contribution to the
pressure broadened linewidth. This process has been observed to have a very large cross section in CH3 CI.
Fundamental energy conservation considerations place constraints on the range of states that can be thermalized by
this process. CH3 CI data which addresses this issue will be presented and discussed. In addition, our previous
work in CH3 F showed a large vibrational swapping rate which effectively circumvented the AK=3n selection rule.
This rate is expected to be much smaller in the pumped vibrational state of CH3CI due to the smaller vibrational
transition moment. This has been quantitatively confirmed by our CH 3CI measurements.
SH. 0 Eventt and F. C. De Lucia, J. Chem. Phys. 90, 3520 (1989).
AddressofPaK- Department of Physics, Duke University, Durham, NC 27706
Address of De Lucia: Department of Physics, Ohio State University, Columbus, OH 43210
Address Qf Skatrud: U.S. Army Research Office, Research Triangle Park, NC 27709
142
RE11 (4:30)
DIELECTRIC RELAXATION SPECTRA OF T-BUTYL ALCOHOL-WATER
TIME DOMAIN REFLECTOMETRY
A.C.KUMBHARKHANE,S.M.PURANIK,AND &.LKEBBOI.L
MIXTURE
USING
Dielectric relaxation measurements in the frequency range of 10 MHz10 GHz have been carried out in t-butyl alcohol-water mixtures with
various concentrations over the temperature range 273 K - 313 K using a
time domain reflectometry (TDR) method.
The bilinear calibration method as suggested by Cole as been used to
correct the permittivity spectra.The corrected spectra can be fitted
with a single relaxation time with small amount of Cole-Davidson
behaviour. Deviations from ideal mixing behaviour in permittivity
parameter (Ce -t. ) and relaxation time(T ) suggested formation of the
polymeric structure in t-butyl alcohol-water mixtures.
The dielectric relaxation behaviour ihows the same structural changes
as observed in ultrasonic relaxation. However,the maxima in excess
at different positions.,
permittivity and excess relaxation time occur
This can not be explained by simple model of the polymeric structure.
1
and E.Tombari,
R.H.Cole,J .G.BerberianS.Mashimo,G.ChryssikosA.Burns
J.Appl.Phys.86L2
,793(1989).
2
M.Tabellout,P.Lanceleur,J.R.Emery,D.Haywnrd and
R.A.Pethrick,J.Chem.
Soc. Y'araday Trans.88g), 1493( 1990),
Aosfa
Qj Kumbharkhana.Puranik ad Mebr.trao;
Harathwada University,Aurangabad,431 001 India.
Department of
Physics,
RE12 (4:42)
TUNNELING INTERACTIONS BETWEEN DIFFERENT CONFORMERS IN VIBRATIONALLY EXCITED
STATES OF ETHYLPHOSPHINE, CH 3CH2PH2
P. Grn and J. R. Durig

The microwave spectra of several vibrationally excited states of both the trans and gauche conformers of
ethylphosphine have been assigned and analyzed. Most transitions assigned to the gauche conformer are split into
two or four components. The larger splittings result from tunneling through the barrier between the equivalent
gauche forms. They have been analyzed with an effective Hamiltonian for two states with Coriolis interaction.
Energy differences of 229.4, 51 and 6.52 MHz between the symmetric and antisymmetric J-0 levels have been
obtained for the first vibrationally excited states of the C-PH2 torsion, the C-CH 3 torsion and the CCP bending
vibration, respectively. The smaller splittings are due to methyl group internal rotation for which a barrier of
1050 cm-1 has been determined from the excited state of the C-CH 3 torsion. An additional perturbation is present
in the J3,. 2 -J2,.2 interstate transition series of these excited states. In the case of the C-PH 2 torsional excited
state,it is caused by a Coriolis-type interaction through the gauche-transbarrier with a vibrationally excited state
of the trans conformer whose J=0 level is 1.24 or 1.59 cm-' above the antisymmetric J=O gauche state.
Address:
Department of Chemistry, University of South Carolina, Columbia, South Carolina 29208, USA
143
RE13 (4:59)
A PHYSICAL INTERPRETATION OF THE TUNNELING PARAMETERS IN THE INTERNAL
AXIS TYPE TREATMENT OF LARGE AMPLrIUDE MOTIONS
P. Groner
A straightforward approach is used to outline solutions of the general rotation-internal rotation
Hamiltonian
H= 12
I ')+Vo
2))
in terms of a product basis from symmetric rotor eigenfunctions and exponential functions. The solutions of the
zero-order Hamiltonian
HO = (p - PzPO) F(t) (pT- poPz) + V(T)
are discussed in some detail. They are used to derive localized state functions. The matrix elements of the full
Hamiltonian are then written in terms of the zero-order solutions and the localized functions. This leads to an
interpretation for the tunneling parameters used in effective Hamiltonians to explain the spectra of molecules with
large amplitude motions. The generalizations necessary to treat multidimensional problems are discussed.
Address: Department of Chemistry, University of South Carolina, Columbia, South Carolina 29208, USA
144
RF1 (1:30)
A SIMULATION OF THE V4 BAND OF CHLORINE NITRATE
K. P. Carten and R. V. Lovejoy
The V4 band of chlorine nitrate has been found in the earth's
stratosphere and is therefore of particular interest concerning
the depletion of ozone over Antarctica. An asymmetric rotor
program was implemented to generate synthetic spectra of this
band. A comparison of the synthetic and experimental spectrum of
the ClON02 VA band will be discussed.,
Department of Chemistry. Lehigh
Address of Carten and Lovejoy:
University, Bethlehem, PA 18015
RF2 (1:42)
HIGH RESOLUTION FT-IR SPECTROSCOPY OF TRA4S1,2-DIFLUOROETHYLENE-D2
NORMA C. CRAIG, STEPHEN C.STONE AND WALTER J. LAFFERTY
asit In
A complete structure of rans.1,2.dluoroethylene, which l a non-polar molecule, would
1
interpreting the surprisingly greater energy of this Isomer m comparlon with lIe cis Isomer. We are In the process
of obtaining high resolution (0.004 cm') specra of several bands of three leotopomers of this near-symmetric
prolate top molecule with the goal of finding precise ground state rotational constants
and a reliable "ro* structure
2
Last year we reported an analysIs of three bands m the spectrum of the do specie. This year, we repoe on the
preliminary analyss of two bands mthe spectrum of the dl2species.
3
From the A-type band at 11760W1 which i due to aitsymmnec CF stretching, v~o (bu). we obtain initial
t
"
values of B"and C"equil to 0.134021(5) cm and 0 121100(5) cm . The higher K levels of this band are slightly
perturbed, but a set of upper sate constants can be obtained by fitting all observed transitions through K -6 The
two ground state constants are in good agreement with values calculated from geometric parameters inwhich the
CCF bond angle and CF bond length were fit to moments of inertl for the do species while fixing other parameters
to those transferred from the cis iomer. In the trans isomer, the CCF bond angle Is smaller, and the CF bond
length is longer.
In addition, the A15-hybrld band
at 1331 cmtl has been examlned. This band, which is due to the
3
combination tone, v7(au)
+ vg(bg), is heavily perturbed. The A-type O-branch is spl Into two strong components
"1
separated by 1cm .
1S Saeb and H.Sellers, J Phys. Chem. 92,426 (1988)
N C Craig, 0. W.Brandon and W.J Lafferty, Forty-Flifth Symposium on Molecular Spectroscopy, Columbus,
OH, MF1I
3
N C Craig and J. Overend, J Chem Phys Al. 1127 (1969).
2
Addrn of Craig and Sthan Departnent of Chemistry, Oberlin College, Oberlin, OH 44074
Ajrsa Il Laffonlv Molecular Physics Division, National Institute of Standards and Technology, Gaithersburg,
MD 20899
RF3 (1:59)
PERFORMANCE OF A TUNABLE DIODE LASER SYSTEM WHICH
UTILIZES ALL REFLECTIVE OPTICS
J BALENT A. W. MANTZ
This preliminary work describes the performance characteristics of
a Tunable diode laser (TDL) system which incorporates diamond turned off
axis parabolic mirrors throughout the system. The TDL is wavelength
stabilized by a spherical Fabry-Perot which in turn is locked to the fringe
of a single mode stabilized HeNe laser. The etalon may be scanned under
computer control with the TDL locked to the etalon fringe.
Preliminary data on carbon dioxide and acetylene will be presented
Address of Balent and Mantz: Department of Physics, Franklin and Marshall

College, P 0 Box 3003, Lancaster, PA 17604-3003.
145
RF4 (2:11)
DATA ACQUISITION SYSTEM FOR DIODE LASER KINETIC SPECTROSCOPY AND APPLICATIONS TO
HOCO AND ETHYL RADICALS
PHILIP M. JOHNSON, WAFAA M. FAWZY AND TREVQR J. SEARS
We have developed a new data acqisition system for diode laser spectrometers used to measure spectra of
transient molecules formed photolytically using a pulsed laser. The new system employs a novel segmented refective
chopper wheel whose rotation is synchronized to the photolysis laser firing. The wheel splits the time between
photolysis laser shots into four slices and three spatially separate beams which measure (i) the transient sample of
interest (ii) a reference gas spectrum and (iii) an dtalon spectrum. The three beams ar recombined on the element
of a single detector, amplified and passed to a CAMAC programmable transient recorder controlled by a PC. We are
able to measure the sample, reference and dtalon spectra and the k0 level on every laser shot thereby improving both
the speed and accuracy of the mesurements. We illustrate the results by reference to new spectra of the HOCO and
ethyl radicals.
Adt so onsome Department of Chemistry, State University of New York, Stony Brook, NY 11794.
Address of Fawzv and Sears: Department of Chemistry, Brookhaven National Laboratory, Upton, NY 11973.
RFS (2:28)
SPECTRA OF "C ENRICHED CO2 AT ELEVATED TEMPERATURES IN THE 15 om REGION
MAR.
LI
AND MICHAEL HOKE
The GL (Air Force's Geophysics Laboratory) high resolution Fourier transform spectrometer has
been used to measure spectra of a "C enriched sample of CO2 heated to 800K in a high temperature
Obsorption cell. The single pass cell had an absorption path of 1.75 meter, where the central 1 meter section
of the cell was maintained at 800K and a temperature gradient was present in the two end sections. The
errnched sample consisted of 88% "C60 2, 11% 3C"O"O, and 1% various other isotopes. Results of the
lii e position analysis will be presented at the Symposium.
This work was supported by the Air Force Office of Scientific Research (AFOSR) as part of GL Task
2310G1,
Addre ofE
01730.
in: Stewart Radiance Laboratory, Utah State University, 139 The Great Road, Bedford, Ma
Addre of Hoke: Geophysics Laboratory (AFSC)/OPS, Hanscom AFB, Bedford, Ma 01730.
146
RF6 (2:40)
INTENSITY AND POSITION MEASUREMENTS OF CARBON DIOXIDE LINES
IN THE 4370 TO 4640 cm"1 REGION
L.P GIVER AND C. CHACKERIAN, JR.
A set of 14 spectra of the carbon dioxide absorption bands in the 4300 to 4700 cm- 1
region were obtained with a BOMEM DA3.002 FTS and a White cell using absorption path
lengths between 507 and 1307 meters. The principal purpose of this work was to make the
first laboratory measurements of the transition moment and Herman-Wallis intensity
parameters of the 12 C 16 02 (3 110)iv - (0000) band at 4416.15 cm- 1 . This weak band was
recently found to be prominent in the thermal emission spectrum of the dark side of
Venusl., Our measured rotationless transition moment of this band is R 2 = (1.41:0.14) x10 - 1 1
Debye 2 . Line positions for this band were calibrated using the 2-0 band 2 of CO. The spectra
of CO and C02 were recorded simultaneously with a small amount of added CO to the C02.
In this spectral region we have also recorded data which is suitable for intensity and
positional work on the (3110)I1 - (0000), (3220)111 - (0110) and (40 0 0 )iV -(0110) bands of
12C160 2 and the (0002)i - (0000) band of 13C160180.
IB. Bezard, C. de Bergh, D. Crisp, and J.-P. Maillard, Nature 245, 508 (1990).
2C. R. Pollock, F. R. Petersen, D. A. Jennings, and J., S. Wells, J. Mol. Spectrosc. 99, 357 (1983).
Address of Giver and Chackerian: NASA AMES Research Center,

MS 245/4, Moffett Field, CA 94035-1000.
RF7 (2:57)
The v3, 2v2 and vl interacting bands of 14NI 0 2 .
A. ERI*, A.M. VASSEROT*, C. CAMY-EYRET*, J.M
G.GUELACHVILI***.
LAUD*, A.GOLDMAN** and
Up to now, except for isolated states 1,2, the spin-rotation interaction in NO2 has been treated using a
perturbation method 3. In the present work, an extensive analysis of N02 Fourier transform spectra in the 6.3
tm region has been performed leading to a large and precise set of spin-rotation levels of the (001),(020) and
(100) interacting states of this molecule. Then, using an Hamiltonian which takes epiit.into account the
Coriolis-type interaction between the levels of (001) and (020) and between those of (001) and (100) as well
as the spin-rotation interaction, it has been possible to reproduce very satisfactorily the observed energy levels
even in the case of strong resonances. Examples of the effects of such resonances will be given showing
clearly that one needs to take them explicitly into account in order to reproduce within the experimental
uncertainty the observed spectra.
IA.Perrin, J-M. Flaud, C. Camy-Peyret, B. Carli and M. Carlotti, Molec. Phys. A3 791 (1988)
A. Perrin, C. Camy-PeyretJ-M. Flaud and J. Kauppinen, J. Mol. Spectrosc. 13, 168 (1988)
3
W.T. Raynes, J.Chem. Phys. 41, 3020 (1964)
2
Addess : * LPMA, Bte 76, T13, CNRS and Universitd P. et M. Curie, 4 Place Jussieu, 75252 Paris Cedex
05, France.
* Department of Physics, University of Denver, Denver, Colorado 80208-0202
***LPMA, CNRS et Universitd Paris-Sud, B1t.350, 91405 Orsay Cedex, France.
Intermission
147
RF8 (3:20)
ABSOLUTE INTENSITY AND PRESSURE BROADENING MEASUREMENTS INTHE v2 FUwgENTAL OFt
J. W. JN, N. NOEL AND T., L.TAN
Preliminary measurements of absolute intensitigs and self broadened line widths have been made
inthe V2 fundamental band of N20 near 588 cm'. The linear Herman-Wallis factor is important in
this band and a precise value has been obtained.
Some factors which affect intensity measurements made near the peak of the room temperature
black body radiation curve will be discussed.
Address of Johns and Noel: Herzberg Institute of Astrophysics, National Research Council of
Canada, 100 Sussex Drive, Ottawa, Ontario, Canada KIA OR6
Address of Tan. National University of Singapore, Department of Physics, Faculty of Science,
Lower Kent Ridge Road, Singapore 0511
RF9 (3:32)
ABSOLUTE RAMAN INTENSITY MEASUREMENTS FOR HYDROGEN SULFIDE
W, F. MURPHY AND J. M. FERNANDEZ-SANCHEZ
Raman scattering cross sections have been measured for vibrational bands in the trace and an.io ropy Raman
scattering spectra of gaseous 112S, and of several mixtures of D3S, HDS, and H3S The an .INsi
oif this data in
terms of the derivatives of the molecular polarizability derivatives with respect to symmetry coordinste, permits
the determination of the cross sections for the individual bands of the three isotopic species. These results (an be
used to predict the effect of vibration.rotation interactn on the intensities of lines in the pure rotational Raman
spectrum of these molecules.
The current status of this work will be presented.
Address- Steacie Institute for Molecular Sciences, National Research Council of Canada, Ottawa, Canada K I %016
RF10 (3:49)
THE 2.5 j&m BANDS OF OZONE: LINE POSITIONS AND INTENSITIES
A. PERRIN, A.-M. VASSEROT, J.-M. FLAUD, C. CAMY-PEYRET, V. MALATHY DEVI, M. A.H.SMT,
C. P. RINSLAND, A. BARBE, S. BOUAZZA, AND J. V PLATEAUX
A study of high-resolution (0.010 cm"t ) Fourier transform absorption spectra of 1603 in the region around 4020
cm has been performed. This study has resulted in the first extensive analysis of the jt1+3#3 band of this molecule
and the first obervation of weaker lines from its 4,3 and 3ut+P 2 bands.
"
The rotational energy levels of the (103), (004), and (310) vibrational states of ozone have been satisfactorily
reproduced using a Hamiltonian matrix wich takes explicitly into account the classical Coriolis interaction of
(103)4.(004) together with the unusual Conolis-type (103)-(310) and Fernu-type (310),.,(004) interactions. Under
these conditions precise vibrational band centers and rotational and coupling constants were obtained. Also, over 130
line intensities were measured with an accuracy of 2-4%. Analysis of these intensities has allowed the determination
of the j+ 3 13 and 3s.t+v 2 vibrational transition moment constants. Finally, a complete list of line positions,
intensities, and lower-state energies was generated for the t+3 3 , 45,3, and 3v,+i'2 bands of 1603.
Address of Pernn. Vasserot. Flaud. and Camy-Peyret: Laboratoire de Physique Molculaire et Atmosphinque,
Universitd Pierre et Mane Curie et C.N.R.S , Tour 13, 4 Place Jussieu, 75252 Paris Cedex 05, France.
Address of V. Malathy Devi: Physics Department, The College of Wiliam and Mary, Williamsburg, Virginia 23185
Address of Smith and Rinsland: NASA Langley Research Center, Atmospheric Sciences Division, Mail Stop 401A,
Hampton, Virgima 23665-5225.
Address of Barbe. Bouazza. and Plateaux: Laboratotre de Physique Mol6culaire, U A. CNRS 776, Untverstt6 de
Reims, BP 347, 51062 Reims Cedex, France.
148
RF11 (4:01)
THE V2 BANDS OF THE MONOSUBSTITUTED "0-SPECIES OF OZONE
A. PERRIN, C. CAMY-PEYRET, J.-M. FLAUD, C. P.. RINSLAND, M. A. H. SMITH, AND V. MALATHY DEVI
Using O.005-cm 1 resolution room temperature Fourier transform spectra of 170-enriched ozone
samples, the first extensive analysis of the &,,bands of 10070160 and 1601O0 has been performed.
First, using ground state combination differences derived from the infrared spectra together with
the available microwave transitions, the ground state constants were refined. Then, the (010)
rotational levels were fitted leading to precise constants for the upper states of both molecules,.
Finally, using appropriate expansions of the transformed transition moment operators, ithas been
possible to generate a comprehensive list of the line positions and intensities for the Y2 bands
of both isotopic species,
Address of Malathy Devi:; Department of Physics, College of William and Mary, Williamsburg,
Virginia, 23185.
Address of Perrin. Camv-Pevret. and Flaud: Laboratoire de Physique Moleculaire et Atmospherique,
Universit6 Pierre et Marie Curie et C.N.R.S., Tour 13, 30 stage, 4 place Jussieu, 75252 Paris Cedex
05, France.
Address of Rinsland and Smith: Atmospheric Sciences Division, NASA Langley Research Center, Mail
Stop 401A, Hampton, Virginia, 23665-5225.
RF12 (4:13)
H.R. INFRAM
BSPECTIM OF 103 : AANALYSIS OF THE TRIAD 2v ,. I +v3 ad 2v3
A. BARBE, S. "aZ,
J.J. PLATEAUX, J.F FLAUD and C., CAMY-PEYRET
High resolution spectra of to0in the 5 pa have never been recorded up
to
now. To derive intensities and posittcns of the lines of Isotopic ozone a

set of sepctra have been obtained with the new F.T.S. built In Reims 11.
The spectra of 98 X t8O introduced in the absorption cell of 31.2 cm
3
long, at different pressures (9.4 Torrs, 6 Torrs, 4 Torrs) have been

performed In one hour, with a signal to noise ratio of 800, at resolution
of 0.003 cm- corresponding to a 3 m path difference, using stepping mode.
The observed experimental results are derived from least squares fits on
line shape. The accuracy Is 7 105 cmfor wavenumbers and 4 X for
absolute Intensi'les.
For the analysis 'e used Watson's type hamiltonian [21 with 22 constants
for each vibrational state (200. 101 and 002) and 9 coupling constants for
Coriolis and !.rling-Dennisson resonances betwen these states.
Finally, we give all the set parameters, a portion of listing with
assignments observed and calculated wavenumbers and intensities, as well
as standard deviation for v and S.
(1] J.J. PLATEAUX, D. COURTOIS, A. DELAHAIGUE, A BARBE and P., JOUVE
Rev. Phys. Appliquee 21, 239-244 (1986)
[21 C. CAMY-PEYRET, J.M. FLAUD, M.A. SMITH, C. P. RINSLAND, V.H. DEVI,
J.J.PLATEAUX and A. BARBE, J. Mol. Spectry 141, 134-144 (1990)
Address of Barbe, Bouazza and Plateaux . Universit6 de Reims, URA
1434, UFR Sciences, 51062 REINS Ce!dex, France
Address of Flaud and Camy-Peyret : Laboratoire de Physique Moleculalre et
Atmospherique, Universit6 P.M. Curie et CNRS Tour 13, 4 Place Jussieu,
75252 Paris Cedex 05, France
149
RF13 (4:30)
The v4 band of Carbonyl fluoride.
IM. ILAUQ! C. CAMY-PEYRET*, A. GOLDMAN**, C.P. RINSLAND***, R.D. BLATHERWICK**, FJ. MURCRAY**
CO?2vh1ch has been postulated to be an important intermediate in the decomposition of chlorofluorocarbons
in the upper atmosphere has been observed in the stratosphere through the identification of absorption features
of its V6, V4 and vI bands by the ATMOS experiment. In addition, recently the V6 and V4 bands have been
observed at very high resolution (0.002 cm-1 ) using a balloon borne FTS (Denver University group). Since in
order to analyse the atmospheric spectra it is necessary to know precisely the spectral parameters of the
molecule, we have undertaken, using 0.002 cnrT resolution laboratory spectra, an extensive analysis of the
v4 band of COF2. It proved not possible to reproduce conectly the observed wavenumbers considering the
v4 a Istate as isolated and it was necessary to take into account the nearby state located about 4 cm- below.
In this way the line positions were reproduced within their experimental uncertainty allowing to determine
accurate band centers and rotational and coupling constants. Comparisons between a calculated and the
experimental spectrum will be presented showing the quality of the results.
Address:
* LPMA, Bte 76, T13, CNRS and Universitd P. et M. Curie, 4 Place fussieu, 75252 Paris Cedex 05,
France.
Physics Department, University of Denver, Denver, Colorado 80208-0202
* Atmosphenc Sciences Division, NASA Langley Research Center, Mail Stop 401A. Hampton, Virginia,
23665-5255
RF14 (4:42)
AN ANALY118 OF TI
PAR INIPARD IPICTRUM OF ACETON
Y, G. amny M , M. L. Senent and D. C. Moule

The Far Infrared spectrum of acetone has been analyzed and
assignments have been made for (CH )zCO, (COD)aCO and CH5CCO. The
potential surface V(91,e0)for the 4, and O, torsional displacements
was mapped out by structurally relaxed 6-31G* NO calculations and
fitted to a double fourier expansion in 7 terms. The torsional
Hamiltonian matrix was symmetrized by the G0 non rigid group itsto
16 boxes and was solved variationally. Intensities were obtained
from the calculated electric dipole moments and were combined with
the torsional frequencies to predict the spectrum. The simple
A, -A 2
pattern of bands was attributed to the A, - h2 / A2 -A,/
The
combinations, which are X directed out of' the plane.
intensities in the Y direction were calculated to be of the same
magnitude but were not observed because of their broader rotational
contour.
Address of Smevers and Senent: Instituto de Estructura de la
Materia, Consejo Superior de Invstigaciones, C. Serrano 119 28006, Madrid, Spain.
Address of Moule: Department of Chemistry, Brock University, St
Catharines, Ont., L2S3Al.
RF15 (4:59)
INFRARED DICDE LASER AND FOURIER TRANSFORM SPECTROSCOPY OF A LOW
PRESSURE PREMIXED GAS FLAME
IK . MCNESBY and R.A. FIFER

A new low pressure premixed gas burner flame apparatus has
been P-.structed in our laboratory. This new facility is used to
investigate the combus.tion of premixed gases which have relevance
to the study of the combustion of energetic materials of interest
to the army,
,jode
The burner flame is probed in the infrared by a tunat
.',.,tially
laser and also by Fourier transform spectroscopy.
resolved species profiles and temperatures are u;ed as a check
against theoretical models of a low pressure (20 torr) premixed
Principal species used for
methane / nitrous oxide flame.
temperature estimation are NO and CO.
U.S. Army Ballistic Research
Address of McNesby and Fifer:
Laboratory, Attn: SLCBR-IB-I, Aberdeen Proving Ground, MD, 210055066
150
RG1 (1:30)
LOW ENERGY ELECTRON-SILANE SCATTERING USING THE COMPLEX
KOHN METHOD AND POLARIZED ORBITALS
WEIGUO SUN, C. W, McCURDY, and B. H. LENGSFIELD III
The electron scattering of silane is studied using the complex Kohn method
with polarized trial wavefunctions at incident energies between 0.01 and 7.5 eV.
The differential, and the integrated cross sections reported here are the first ab
initio calculations on silane which include target response. The polarizability of
the target is well represented by a small polarized subspace of the whole space
of unoccupied orbitals.
The integrated cross sections reported here are in excellent agreement
with experiment values especially in the Ramsauer-Townsend minimum region.
Comparison between our differential cross sections (DCS) and those of experiment
are very satisfactory above 4 eV. Both theoretical and experiment DCS showed
an apparent d-wave character of the shape resonance at 3 eV.
This study shows the effectiveness of the complex Kohn method and the
methods used to incorporate target response, and indicates that it is feasible to
accurately study electron scattering from molecules as large or larger than silane
with an ab initio procedure.
Address of Sun and McCurdy: Department of Chemistry. The Ohio State
University, Columbus, OH 43210.
Address of Lenisfield: La% ence Livermore National Labratory, P. 0. Box 808,
Livermore, CA 94550.
RG2 (1:47)
ELECTRONIC STRUCTURE OF HCCO RADICAL
KYUNGSUN KIM AND ISAIAH SHAVITT
Several electronic states of the HCCO radical have been studied by ab iniho SCF, MCSCF, Cl, ari UMP2 calculations.
Geometry optimizabons have been carrieo out with a TZP basis set at the UMP2 level for the lower two states and at the SDCI
level for the upper two states. Generally-contracted Dunning correlation-consistent pVDZ and pVlZ basis sets have been used
for the accurate energy determination.
The two lowest states form a Renner-Teller pair, degenerate (211)
at the linear geometry and split into a bent 12A1 ground
state and a linear 1211 excited state which becomes 2A upon bending. DavIdson-corrected 58-reference SDCI with a Dunning
generally-contracted (431/31) basis set gives an energy difference of 981 cm-1 for the lower Renner-Teller pair. Two higher states,
22A' and 2211, also form a Renner-Teler pair with a barrier to the linearity of 311 cm- 1. Th same level of calculation places these
states about 32316 cm- I above the ground state minimum. The bonding is mostly H - C = C = 0 inthe two lowest states, and
is H - C - C - 0 inthe upper pair of states. The equilibrium geometries of the various states are given in the following table.
Equilibrium Geometries for Several States of HCCOI
parameter
Rw (A)
,cc
HC (')
occo
12A"
1.071
1.314
1.167
1282
1699
12[1(A')
1.058
1269
1.172
180.0
180.0
2 2A,
1 063
1.256
1 345
1508
1720
221](A")
1.050
1.246
1 338
1800
1800
'Optimized at the UMP2 and SDCI levels with a Dunning TZP segmented-contraction basis set The
bent structures are in trans oonformation
Address of Kim and Shavitt Department of Chemistry, The Ohio State University, Columous. OH 43210, U S A
151
RG3 (2:04)
AN AS UIITIO METHODOLOGICAL STUDY OF THE STRUCTUES AND EXCITATION ENERGIES OF THE (n,"*)STATES
OF N2H
KYUNGSUN KIM, ISAIAH SHAVIT, AND JANET E. DEL BENE
A number of ab ini approaches have been used Iodetermine the equlliorlum structures, energies, and harmonic vibrational
4,quencles of N21-2 In the ground state and inthe excited singlet and triplet (n, r) states. The methods Include restricted (RHF) and
unrestricted (UHF) Hartree-Fock, multlconflgurational self-configuratlonal self-consistent field (MCSCF), single-reference (SRCI)
and multireference (MRCI) configuration Interaction Including all
single and double excitations from the reference configurations, and
second-order Meller-Plesst perturbation theory (MP2) using RHF and UHF orbitals for the ground and excited states. respectively.
Unlike the singlet excited state, for which broken-symmetry solutions were found at the RHF level', no symmetry breaking was
encountered for the triplet state. The ground state MP2 structure of N2H2, which has C2h symmetry, is in excellent agreement with
the experimentally determined structure. The excited states are predicted to have nonplanar C, structures with dihedral angles
ranging from 96 to 1060 for the triplet state and from 105 to 121, for the singlet Except for the SRCI singlet adiabatic excitation
energy, the effect of configuration interaction is to Increase the vertical and adiabatic excitation energies of both excited states
relative to the RHF values in single-reference calculations, and IDdecrease these excitation energies relative to the MCSCF values
in multireference calculations, bringing the single-reference and multireference values into better agreement with each other. The
MRCI vertical excitation energies are 2,6 eV for the triplet and 3.6 eV for the singlet, while the corresponding 0-0 transition
energies are 1 9 and 2.9 eV, respectively.
'Janet E. Del Bene, Kyungsun Kim, and Isaiah Shavitt, Can. J. Chem., In press (1991).
Address of Kim and Shavitt: Department of Chemistry, The Ohio State University, Columbus, OH 43210, U.S.A.
Address of Del Bene: Department of Chemistry, Youngstown State university, Youngstown, OH 44555, U.S.A.
RG4 (2:21)
AN ab iniio STUDY OF n-.r* TRANSITION ENERGIES IN
HYDROGEN-BONDED COMPLEXES
J. E. Del Bene, K A.Stahlberg, and L Shavitt
Ab initio single- and multi-reference CISD correlation-energy calculations have been performed on the ground states
and the lowest-energy singlet excited states of H2 CO, H2 CNH, trans-HNNH, and trans-(CHO)2 , and complexes of
these molecules with HF, to investigate the effect of hydrogen bonding on n-,r* transition energies, The ground state
geometries of all
monomers and complexes were optimized at MP2/6-31+4G(dp), and vertical n-r*transition energies
were computed at these geometries, For H2 CO and H2CNH, which contain only a single chromophore, the blue shift
transition energy in the complex is similar to the ground state hydrogen bond energy, suggesting that the
of the n---,r*
hydrogen bond is broken or severely weakened in the excited state. In contrast, for trans-HNNH and trans-(CHO)2 ,
which have two chromophoric groups, the blue shift of the n-,* band in the complex is significantly less than the
ground- state hydrogen bond energy, suggesting that the hydrogen bond remains essentially intact in the excited state.
In these complexes, the n-7r* excitation occurs primarily in the nonhydrogen-bonded chromophonc group.
Address of Dei Bene: Department of Chemistry, Youngstown State University, Youngstown, Ohio, 44555
Address of Stahlberg and Shavitt: Department of Chemistry, The Ohio State University, Columbus, Ohio, 43210
152
RG5 (2:38)
AN AB INITIO STUDY OF THE SO2 ELECTRONIC SPECTRA IN
THE 3900-1750 A REGION
R. J. Zellmer and L Shavitt
Ab initio SCF, MCSCF, single- and multi-reference CISD calculations have been performed on the ground state
(IA1 ) and the six lowest-energy excited states (I-B1 , '-B2, and 1'3A2). The geometries of all the states were optimized
at the MCSCF level (employing a valence CAS space) using a Dunning DZP ( (11,7,2/9,5,1)--[6,4,2/4,2,1] ) basis
set. The vertical excitaion energies at the 1A1 experimental, SCF optimized, and MCSCF optimized geometries and
the minimum-minimum (Te) transitions at the experimental and MCSCF optimized geometries were determined. The
vertical emission energies at the experimental and MCSCF optimized excited state geometries were also calculated.
In addition, the C2, minimum crossing points of the potential energy surfaces of the 3A2 - 3B1 and IA2 - IB1 pairs
of states were determined. Finally, selected properties for all states at their respective experimental and MCSCF
optimized geometries were also determined.
Address of Zellmer and Shavitt: Department of Chemistry, The Ohio State University, Columbus, Ohio, 43210
RG6 (2:55)
TORSION-ROTATION PERTURBATIONS INELECRONICSPECROSCOPY. THE S -So SPECTUM
OF 2-METHYL-i-NAPHTHOL
X.-Q. TAN AND D. W. PRATT
2-Methyl-l.naphthol (2MIHW4 is an interesting molecule that exhibits motion along two low frequency
coordinates, the torsional motion $f the methyl group and rotational isomerism about the C-OH bond. Both
motions are restricted by significast barrier.; additionally, they couple to the overall rotational motion of the
molecule and may also interact wlh each other. In this repmt, we describe the fully resolved S,.S O electronic
excitation spectrum of 2M1HN recorded in the collislion-free anviroament of a moleculerbeam. The spectrum
exhibits two electronic origins; these way be assigned to the li and Mf rotamers uniquely using deuterium
substitution techniques similar to those employed for the parent 1-nhphthoOt Further, the two 00 bands show
3
significant torsion-rotation perturbatiens like the parent 2-methylnaphthalne. Analyses of thes yields values
of the hindering potentials V3 that restrict the internal motion of the methyl group, in both electronic states of
both rotamers. We find slgniflcantly higher V, values for Cl%.-goup rotation In Izmwa-2M1HN, evidencing a
steric contribution to the barriers of both electronic states of this rotamer.
'Work supported by NSF.

2J. R. Johnson, I D. Jorda, D. F. Plusquellic, and D W. Pratt, J. Chem. Phys. 93, 2258 (1990).
3
X..O. Tan, W. A. Majewkid, P. F. Plusquellic, and D. W. Pratt, J. Chem.Phys, inpress.
Addres o(11: Departmeat of Pthyiics, University of Pittsbtrgh, Pittsburgh, PA 15260.

kddrdsoof Pratt: Depaxtment of MIemistry, University of Pittsburgh, Pittsburgh, PA 15260.
Intermission
153
RG7 (3:25)
AB lNrrTO AIND MODEL STUDIES OF WEAKLY BONDED CLUSTERS OF CARBON MONOXDE
C-A-als (' E Dkstra, J D Augspurger,
The ir-lecular mechanics for d~usters (MMC) made] conistructs interaction potentials frcm
electrical pm5-:..ties and parameters associated with the individual in P rlng molecules MM"
parameters have now~
beow developed for carbon mcniiclde, andi we have carried ouat MMC calculations
an the strtidures, stabilities and interconversic, poentials of a nunmber di CO- citaining comnplexes
Ab lniluo calculations have also beew carried ouit on CO--HF and OC ---HF using a large, nmultiply
polarized basis with incorporation of electron correlation elfects at the coupled duster level These
calculatis showv the potential curve df both comtplexes to be etremely flat nea the equilibrium
sepration, afeature that seem to be propeiy described by'the MIMC model.
Addr mAsti5ana Dykstra and Aupspuric

University, Indlanapdis, Indiana, 46205
Department of Chemidstry, Indiana University-Purdue
RG8 (3:42)
AB INITIO CALCULATIONS OF DIRHENIUM COMPLEXES USING
RELATIVISTIC EFFECTIVE CORE POTENTIALS
J. P.Blaudeau, R. Ross, R. Pitzer, P. Mougenot and M. Benard
The complexes C12(OH)2 ReReCl2 (PH3 )2 and Re 2 Cls_2 were studied. Atomic basis sets
were optimized for rhenium, chlorine, oxygen, and phosphorus for use with Christiansen
relativistic effective core potentials. Recently the COLUMBUS graphical unitary group
approach multi-configuration self-consistent field (MCSCF) program was modified to
incorporate these potentials. Hartree-Fock and MCSCF calculations for these complexes
were perfonmed on the ground state and several excited states. Spin-orbit splittings of these
states were foiund using a double group spin-orbit configuration interaction (CI) program.
The known quaiupic ilienium-rhenium bond was investigated and, as previously ihown,
was not found at the Hariree-Fock level. A MCSCF calculation on the ground ,.ate of
the complexes showed this quadruple bond. The criteria chosen for the discription of the
bonds were the molecular orbital and CI coefficients. The lowest excited state for these
complexes was found to be a 3 A1, 6-A' state with spin--orbit coupling of the order of 50
cm-1 . Two other important excited states, for which calculations are proceeding, are the
8-6' singlet state and a ligand-metal charge transfer state.
Address of Blaudeati, R!oss, Pitzer: Departmient of Chemistry, The Ohio
State University, 120 W. 181h Ave., Columbus, Ohio 43210
Address of Mougeno and Benard:, Laboratoire de Chimie Quantique, E.R. 13') du CNRS,
Institut Le Bel, Univrrsit6 Louis Pasteur, 4 rue Blaise Pascal, 67000 Strsbou:g, France
RG9 (3:59)
COPPER CHLORIDE: SPIN-ORBIT CI POTENTIAL CURVES
N=r M. Wallace and Russell M. Pitzer
tow-lying excited states of CuCI have been calcuAb iLuew potential energy curves for the ground mAd
lated using relativistic effective core potentials in a spin-orbit configuration interaction study Potential
maxima and avoided crossings have been found that appea to be similar to those found in a previous
maxima and avcided crossings are caused by the interaction of initially
study of CuF Most of thewe
potential curves with repulsive, covalent potential curves while some are
lower-energy bonding iomuc
caused by spin-orbit interactions The presence of potential maxima could allow metastable vibrational
states.
Address. Department of Chemistry, The Ohio State University, Columbus, OH 43210
154
RG1O (4:16)
ELECTRONIC STRUCTURES OF Np(CxH,) 2 AND Pu(COH8) 2
Agnes tL L Chang and Russell M. Pitzer

Department of Chemistry
The Ohio State University
120 West 18th Ave.
Columbus, OH 43210
RG11 (4:33)
SPIN-ORBIT CI STUDY OF VALENCE AND RYDBERG STATES OF LiBe
M. M. MARINO, W. C., ERNLER, C.,W.,KERN, AND V.,E.,BONDYBEY
Ab initio spin-orbit full configuration interaction calculations in the context

of relativistic effective core potentials are reported for the weakly bound metal
dimer LiBe, a 3-valence-electron system. The effects of basis set on the
energies of valence and Rydberg states of the cluster are discussed, as are the
effects of truncation of the CI on the energy of the latter states., Results at
the dissociative limit of 40 bohr are compared to the experimental atomic
spectra,
Address for Mrino and Kern:, Department of Chemistry, The Ohio State University,
Address for Ermler:, Department of Chemistry and Chemical Engineering, Stevens
Institute of Technology, Hoboken, NJ 07030
Address for Bondvbev: Institute fur Physikalische Chemie der T. U. Munchen, 8046
Garching, Germany and Department of Chemistry, The Ohio State University
RG12 (4:50)
AB INITIO SPIN-ORBIT CONFIGURATION INTERACTION
CALCULATIONS ON THE LI2BE CLUSTER
N.DBLU , W. C. ERMLER
Relativistic ab initlo spin-orbit configuration interaction calculat ions are carried out in order to investigate the electronic structure and geometry of the Li.,Be metal atom cluster. The calculations
take into account both electron correlation and spin- orbit effects.
The procedure for the treat ment of spin-orbit coupling in molecules
is based on the u.,e of relativistic effective potentials derived from
Dirac-Fock atonic wnvefunctions. Double-group symmetry is used
to define the molecular electronic states.
The ground state of LiBe and has a linear synunetrical geometry
having bond lengths of 2.5 1. Several low-lying excited states are investigated and potential energy surfaces of t he system are presented.
Address of Akbulut Departnent of Physics, Stevens Institute of'Ilchnology, Hoboken, N.J., 07030, U.S.A.
Aress of Erder Department of Chenistry and Chenical Engineering, Stevens Institute of Technology, Hoboken, N.J., 07030,U.S.A.
155
FA1 (8:30)
ROTATIONAL SPECTRUM, STRUCTURE, AND DIPOLE MOMENT OF THE SiF4 -NH3
SYMMETRIC TOP
R. S.R
FF. T. EMILSSON, A. I. JAMAN, T. C. GERMANN, AND H. S. GUTOWSKY
It has been suggested recently that Si-F bonds are highly ionic in character,I and theoretical electron
density analysis supports a strongly ionic Si-H bond in, for example, SiH4 .2 Microwave spectroscopy
can address to some extent the nature of the Si-F and Si-H bonds. High quality ab initio calculations
indicate a strongly
bound axial dimer SiF4 -NH3 with a calculated well depth of 10.5 kcal and a short Si-N
bond distance. 3 We have obtained the rotational spectra of various isotopically substituted SiF 4 -NH3
dimers (as well as of SiH4-NH3) and assigned them as symmetric tops with internal rotation present. For
the main isotopic species of SiF 4 -NH3 we find Bo - 2502.4777 MH.
Analysis of the structure indicates that the Fax-Si-Feq angle is about 97" differing greatly from the
tetrahedral 109.5'. This change in geometry should give a large dipole moment for the dimer if the Si-F
bond dipoles are large, as one would expect for an ionic bond. Ab initio calculations indicate a dimer
dipole moment of 4.2 D, 4 which exceeds the sum of monomer moments by 2.7 D. We plan to report the
dipole moment, compare the experimentally derived geometry with the ab initio calculated geometry, and
discuss the internal rotation of the SiF 4 and NH 3 tops.
Spectra were observed with a Balle/Flygare pulsed nozzle, Fourier transform spectrometer
Assignment of the internal rotation states was aided by observing a time profile of the population of the
state as the gas pulse evolves, with the internal rotor state populations remarkably dependent on whether
the front, middle, or end of each gas pulse is probed. This effect will also be discussed.
1B. Rempfer, H. Oberhammer, and N. Auner, J. Am. Chem. Soc. 108, 3893 (1986).
S. Gronert, R. Glaser, and A. Streitweiser, J. Am. Chem. Soc. 1Ll, 3111 (1989).
3
A. R. Rossi and J. M. Jasinski, Chem. Phys. Lett. 169. 399 (1990).
4j. M. Chehayber, S. T. Nagy, and C. S. Lin, Can. J. Chem. 6, 27 (1984).
2
Address of Ruoff: T. J. Watson Research Center, IBM, Yorktown Heights, NY 10598.

Address of Emilsson. Jaman. Germann. and Gutowsky' Noyes Chemical Laboratory, University of
Illinois, Urbana, IL 61801
FA2 (8:47)
MICROWAVE ROTATIONAL SPECTRUM AND ELECTRICAL PROPERTIES OF Kr-BENZENE
T D KLOTS, T. ,MI
, AND H S. GUTOWSKY
We have recently observed the microwave rotational spectrum for several isotopic versions of the
Kr-benzene (Bzn) dimer, including that of Kr-82, 83, 84 and 86. In agreement with an earlier,
rotationally resolved UV study of the analogous Ar-Bzn dimer, I and ongoing work on Kr-Bzn, 2 the
.omplex is confirmed as having C 6v symmetry. The ground state rotational constants determined for the
84
Kr-Bzn dimer are B0 = 795.6822 MHz, Dj = 1.315 kHz, and DJK = 7.90 kHz. The B0 translates into a
Kr to Bzn center of mass distance of 3.675 A.
In addition, we have been interested in the electncal properties of the complex and have measured the
(induced) 83Kr nuclear quadrupole coupling constant, Xaa = -5.021 MHz, as well as the purely induced
electric dipole moment, l-a = 0.136 D. These experimentally observed induced parameters a'e more
closely reproduced by a calculated benzene charge dismbution3 employed in a distributed multipole
analysis than in a central mulupole model.
t
Th Weber, A. von Bargen, E Riedle, and H I Neusser, J. Chem. Phys. 92, 90 (1990).
Th. Weber, A. M. Smuth, E. Riedle, and H. J. Neusser, Paper ME10 at the 45th Symposium on
Molecular Spectroscopy, June 11 15, 1990.
3
S L Price, Chem Phys Lett 114, 359 (1985), S. L. Price and A. J. Stone, J. Chem. Phys. 8,
2859 (1987).
2
Address of Klots Chemistry Division, Argonne National Laboratory, Argonne, IL 60439.

Address of Emilsson and Gutowskv Noyes Chemical Laboratory, University of Illinois, Urbana, IL
61801.
156
FA3 (9:04)
K * 0 TRANSITIONS IN THE ROTATIONAL SPECTRUM OF Ar-HCN
TQ RMANN- T. EMILSSON, AND H. S. GUTOWSKY
The Ar-HCN dimer has been describedi as "a highly nonrigid molecule," with several spectroscopic
anomalies attributed to strong angular-radial coupling in the interaction potential.1- 4 In earlier work only
K = 0 transitions were observed and the dimer has been viewed as pseudolinear., However, a previously
calculated potential surface 2 exhibits a local maxiwn for the linear structure and a minimum for structures
bent by -15, with smaller angles favored at larger Ar to HCN separations.
We now report the observation of four very weak K * 0 transitions which suggest that the Ar-HCN
ground state structure is indeed bent, with
(B-C) - 16 MHz. The line centers are given below, in MHz.
Those for K = 0 are from earlier work.t,2
j
1 -+2
2 -+3
K=-I
6418.00
9615.
K=0
6433.89
9640.87
K=+1
6448.84
9664.
Analysis
of the hyperfine structure of the K * 0 transitions, produced by quadrupole interactions of the
14
N, gives coupling constants which are quite different from those determined for the K = 0 transitions.
Further analysis is in progress and will be discussed.
1K. R. Leopold, G. T. Fraser, F. J. Lin, D. D. Nelson, Jr., and W. Klemperer, J. Chem. Phys
IL 4922 (1984).
2
T. D. Klots, C. E. Dykstra, and H. S. Gutowsky, J. Chem. Phys. 2Q, 30 (1989).
3
G. T. Fraser and A. S. Pine, J.Chem. Phys. 21, 3319 (1989); R. E. Bumgarner and G. A. Blake,
Chem. Phys. Lett. 161, 308 (1989).
4
D. C. Clary, C. E. Dateo, and T. Stoecklin, J.Chem. Phys. 91, 7666 (1990).
Addres: Noyes Chemical Laboratory, University of Illinois, Urbana, IL 61801.
FA4
FA4 and FA5 have been
MICROWAVE SPECTRUM OF NaBH 4
rescheduled at end of
Session WH
Y. KAWASUIMA, C.YAMADA, AND E.HIROTA

The rotational spectrum of NaBI 4 was observed in the mi jimeter-wave region using a high
temperature absorption cell. The observed spectrum of NaBkH4 showed the pattern of a symetric
top molecule:: strong and weak for K=3n and 3n+l,
statistical weight for C3. symmetry.,
respectively,
because of the nuclear
spin
The rotational and centrifugal distortion constants for
the 11B and 10B species were determined.

The observed rotational constants of NallBH4 and
NalOBH4 , combined with the assumption that r(B-Hb) - r(B-Ht) = 0.04 1 and G(Hb-B-Ht) = 111 ,
and 1.28 +0.10 X, respectively.,
gave estimates for r(Na-B) and r(B-H) to be 2.308 +0.006
This bond length obtained for Na-B is much shorter than the reported value in crystal; 3.08 A.
The bond lengths derived indicate that NaBH 4 has a tridentate molecular structure with three
bridging hydrogens.
This result agrees with those of ab initio calculations.
In addition, two
other sets of the rotational spectra were observed; one had a larger centrifugal distortion
constant DjK than that of the ground state, while the other a negative centrifugal distortion
constant Djk, and the K structures of both the spectra were irregular at k=0, 1, and 2,
These
spectra are assigned to the excited vibrational states of NaBH4 .,
Address of haiashima:
hanagawa
243-02, Japan
.Address of lankada and Hirota
Institute of Technolog,-,
1030 Shimn,-ogino,
Institute for molecular Science,, Okazahi, 44,
Atsugi,
Japan.
hanagawa
157
FA5
MICROWAVE SPECTRUM OF LiBH 4
Y. KAWASHIMA AND E.HIROTA
The rotational spectrum of LiBH4 was observed in the millimeter-wave region using a high
temperature absorption cell.
The observed spectrum of LiBH4 showed the pattern of a symetric
top molecule as in the case of NaBH4 : strong and weak for K=3n and 3n1,
rotational and centrifugal distortion constants for the 7LilIBH4 ,
were determined.
respectively.
6
LiI0H 4 , and
The
LillBii 4 species
Three observed rotational constants of LiBH 4 gave the re bond distance between
the boron and lithium atoms to be 1.9394 A.

than the reported value in crystal; 2.47 A.
This bond length obtained for Li-B is much shorter

The bond lengths derived indicate that LiBH4 has a
tridentate molecular structure with three bridging hydrogen atom.
Furthermore, assuming that
G(Hb-B-Ht) = 1130, two bond distances r(B-Hb) and r(B-Ht) were obtained to be 1.256 and 1.216
X, respectively. This result agrees with those of ab initio calculations.
Address of Kwashima:'
243-02, Japan
Address of _Hirta:
Kanagawa Institute of Technology,

Institute for Molecular Science,
1030 Shimo-ogino,
Okazaki,
444,
Atsugi,
Kanagawa
Japan and the Graduate
University for Advanced Studies, 4259 Nagatauta, Midori-ku, Yokohama 227, Japan.
FA6 (9:50)
THE ARGON-FORMIC ACID VAN DER WAALS COMPLEX
1,1,IOANNOU, K. W. HILLIG II, AND R. L. KUCZKOWSKI
Seventeen a- and b-dipole transitions of the Ar*HCOOH van der Waals complex have
been observed by Fourier Transform microwave spectroscopy. They were fit with a Watson
A-reduced Hamiltonian to rotational constants A = 12116.629(3) MHz, B = 1663.523(l) MHz,
C = 1459.382(1) MHz. The dipole moment of the complex was determined as 1.305(1) D.
Along with the normal species, seven b-type lines for both the 13C and DCOOH species were
measured, in order to obtain the structure. The rotational constants indicate that the
complex is planar. The two subunits are separated by a distance Rcm = 3.73(1) A. The
argon lies on the hydroxyl side, with the next closest heavy atom being the carbonyl oxygen.
AdreJ.: Department of Chemistry, University of Michigan, 930 N. University Ave., Ann
158
FA7 (10:15)
DIPOLE MOMENTS OF THE OCS-NE, OCS-AR AND OCS-KR VAN DER WAALS COMPLEXES
L. NEMES, S. L. MARUCA, A. M. ANDREWS, K. W. HILLIG IAND R. L. KUCZKOWSKI
Values of the electric dipole moment for the van der Waals complexes of carbonyl
sulfide with krypton, argon and neon were determined from Stark-effect measurements in a
cavity Fourier-transform microwave spectrometer. The dipole moment components are:
Ne-OCS, lgtal = 0.3294(11) D, 1b1 = 0.6224(35) D; Ar-OCS, Ilgal = 0.2094(10) D, 11'bl = 0.6573(23)
D; Kr-OCS, Igtal = 0.1719(18) D and 19tb1 = 0.6746(10) D.
The observed values were interpreted using ab inaito theoretical calculations of the
induced dipole moment of the rare gas component in the complex. In addition, some simple
analytical models -- based on the expansion of the OCS multipole moments -- were also
tested to rationalize the observed dipole moments. An attempt to assess the extent of zeropoint vibrational effects in the harmonic oscillator limit will also be reported.
Address of Andrews. Maruca. Hillig and Kuczkowski: Department of Chemistry, University
of Michigan, 930 N., University Ave., Ann Arbor, Michigan 48109, U.S.A.
Address of Nemes: Research Laboratory for Inorganic Chemistry, Hungarian Academy of
Sciences, Budaorsi ut 45, POB 132, H-1502 Budapest, Hungary.
FA8 (10:27)
THE v4 FUNDAMENTAL BANDS OF TRANS AND CIS-HNO 2
I
, J. K
GUILMOT,
M. CARLEER ANDM HERMAN
The 04 fundamental band of both the trans and the cis isomers of HNO 2 ranges in
an infrared atmospheric window. The previous spectroscopic investigations leported in
the literature (1-3), although accurate, present however limitations either in the
range scanned or in the spectral resolution and intensity We have refined the
analysis on the basis of improved experimental conditions, both of instrumental and
chemical natures. Some 1950 lines of a-type are now assigned to the v4 fundamental
band of trans-HNO 2 and over 3100 lines of a and b-type to the w4 fundamental band of
cis-HNO 2 . The results will be presented and relative intensity information will be
discused
1 C 1 Deeley and I M Mills, J Mol Struct , 100, 199-213 (1983).
2 A G Maki and R L Sams, J Mol Struct 100, 215-221 (1983).
3, C M Deeley, I M Mills, L 0. Halonen and J. Yiuppinen, Can J Phys. 63,; 962-966
(1983).
Address of Kleiner :,Molecular Physics Division, National Institute for Standards and
Technology, Ga-thersburg, MD 20899, USA
Address of Guimot. Carleer and herman
Laboratoire de Chimie Physique Moldculaire,
Universite Libre de Bruxelles, CP16O, 50, av F-D Roosevelt, 1050 Bruxelles,: Belgium.
Intermission
159
FA9 (11:39)
MICROWAVE SPECTRUM AND STRUCTURE OF CH3CN-BF 3
M.A. Dvorak, R.S. Ford, F.J. Lovas, R.D. Suenram and K.R. Leopold
The gas phase adduct CH3CN-BF 3 has been observed by rotational
spectroscopy. The structure is that of a symmetric top with the
nitrogen end of the CH3CN toward the boron. The B-N bond length is
2.010 0.020 A and the NBF angle is 95.30 1.40. The structure is
reminiscent of the classical dative bond chemistry known for
adducts of BF3 with nitrogen containing donors, and of related
weakly bound complexes of BF3 , but is extremely unusual in that the
bond length and the NBF angle are intermediate between the limits
normally observed for van der Waals or covalently bonded systems.
Moreover, the B-N bond length is 0.4 A longer than that determined
in the solid state by X-ray crystallography, indicating a
significant influence of neighboring molecules in the crystal on
the structure of a single dimeric unit. We draw analogy with well
known crystallographic work of Dunitz and coworkers, and interpret
the structure as a snapshot along the reaction path for the
formation of the boron - nitrogen dative bond.
Address of Dvorak and Leonold:
Department of Chemistry, University
of Minnesota, Minneapolis, MN 55455

Address of Ford: University of Minnesota, Morris, Morris, MN 56267
Address of Lovas and Suenram: Molecular Physics Division, National
Institute of Standards and Technology, Gaithersburg, MD 20899
FA10 (10:56)
MICROWAVE CHARACTERIZATION OF POLY-PARA-PHENYLENE-BENZOBISTHIAZOLE (PBT). J.Cambell, H. Hejase and P. K. Kadaba U. of Kentucky, Lexington,
Ky; and K. Naishadam, Wright State University, Dayton, Ohio.
Film samples of the polymer poly-para-phenylene-benzobis-thiazole (PBT) are
implanted at room temperature with multiple implants of I and Kr ions up to total
fluences of 1016 and 10' ions/cm2. Ion energies and corresponding doses are determined
using an analytical version of the TRIM code to achieve a uniform implant distribution
to a depth of approximately 0.1 gam. The microwave conductivity of the implanted
samples is measured using a microwave netv.ork analyzer and a cavity-perturbation
technique. The latter eliminates the need to evaluate the depolarization factor which has
a large uncertainty for arbitrarily shaped samples. A prototype design of a millimeter
wave (FET) will be discussed. Results have been analyzed in terms of an energydependent hopping model.
Address of Campbell, Heiase and Kadaba: University of Kentucky, Departmei t of

Electrical Engineering, Lexington, Ky.
Address of Naishadam: Wnght State University, Department of Electrcal Engieenng,
Dayton, Ohio.
160
FAll (11:08)
THE MICROWAVE SPECTRUM OF CYCLOPENTDIENYL-COBALT-DICARBONYL
S.G.Kukohch,M A. Roehrig, Qi-Qi Chen, R.E. Burmgarner and S.T. Haubrnch
Rotational transitons in the 6 - 18 GIlz range were measured for the organometallic complex
cyclopentadienyl-cobalt-dicarbonyl The spectrum was obtained using a Flygare -Balle type pulsed beam
spectrometer A serier of AJ =1 and some AJ = 0 transitions were obtained for this a-dipole hindered
rotor Splittings of ro ational lines due to 5OCo quadrupole and hindered rotation effects were observed The
spectrum was analysed using a "free rotor" basis set. Preliminary analysis indicates an intermediate barrier
with V10 on the order of 1 THz
Address of Kukolich, Roehrig, Chen, and Haubrich : Department of Chemiarty, The Unversity of Arizona,
Tucson, Arisona, 85721
Address of Bum arner: Division of Geological and Planetary Sciences 170-25,
rniaInstitute
of Technology, Pasadena, Ca. 91125
FA12 (11:20)
MICROWAVE MEASUREMENTS OF COBALT AND NITROGEN QUADRUPOLE
COUPLING IN Co(CO)3NO
M.A.Roehrig, S G Kukolich, S.T Haubrich, and JA. Shea
J = 2 - 3, 3 -
4, 4 -. 5 and 5 -
6 transitions in the oblate symmetric top molecule cobalt
tricarbonyl mtraayl were measured using a Flygare-Balle type pulsed beam microwave spectrometer. K = 0
55
and K = 3 transitions were observed for J = 3 - 4 and 4 - 5,Hyperfine structure due to Co and 'IN
nuclear quadrupole coupling interactions was well resolved. The measured quadrupole coupling strengths
14
are eQq,('Co) = 35.14(29) MHz and eQq,,( N)
-1.59(10) MHz. Measured rotation and distortion
constants are Be = 1042.1590(4) MHz and Dj = 0.17(8) kHz. The measured B value is 4% smaller
than the B value calculated from electron diffraction data. Spin-rotation and a quadrupole distortion term
5
were also obtained for "Co.
Address of Kukolich, Roehrig, Haubrich, and Shea ..Department of Chemirty, The University of Arizona,
Tucson, Arizona, 85721
FA13 (11:32)
DETERMINATION OF THE STRUCTURES OF THE CONFORMATIONS OF
DIPROPYL ETHER. KIMBERLEY J.GRANT, A.R,HIGHT, STEWART E. NOVICK,
AND ROBERT K. BOHN
Microwave spectroscopy of dipropyl ether has been performed by supersonic jet molecular
beam electric resonance spectroscopy, by conventional waveguide-cell techniques, and by
molecular beam pulsed-jet Fourier Transform spectroscopy (for which we are indebted to
Professor R.L. Kuczkowski for machine time). It appear- that there are several distinct
conformations present in dipropyl ether even at the low temperatures achieved by
supersonic expansion. The geometries of these conformations will be discussed.
Address of Grant. Hiaht. and Novick: Department of Chemistry, Wesleyan University,

Middletown, CT 06459
Address of Bohn: Department of Chemistry, University of Connecticut, Storrs, CT 062693060
161
FBI (8:30)
SUGGESTED GROUND STATE FREQUENCY AND BOND ENERGY FOR NiF
T. C. DEVORE, M. MCQUAID, J. L. GOLE
The reaction betveen nickel atoms and molecular fluorine
produces a chemiluminescent flame arising primarily from the

NiF molecule. A partial vibrational analysis for four band
systems of NiF indicated that the ground state vibrational
frequency of -625 c&*, not 740 cm-I as reported previously.
An energy analysis of the high energy emission features

indicated that the dissociation energy of NiF is 4.4 + .2 eV.
Address of DeVore: Department of Chemistry, James Madison

University, Harrisonburg, VA 22807.
Address of McOuaid and Gole: School of Physics, Georgia
Institute of Technology, Atlanta, Georgia 30332.
FB2 (8:47)
LASER SPECTROSCOPY OF VIBRATIONALLY-EXCITED RYDBERG STATES OF H;
L. J. LEMBO, H. HELM, AND
I
UEflI
2
In an earlier study we observed the 3p 1.'(vl-Ov2=l) and 3p 2E'(v1=l,v2=1) states of H3 in vibronically-allowed

excitation from the metastable N - 0 A 2p 'A2 state. In the present work we use these 3p states as intermediate levels
in two-color excitation of autoionizing vibraionally-excited Rydberg series.
Rydberg states with principal quantum numbers from n = 6 to n = 50 are observed. The strongest transitions
correspond to nd Rydberg series converging to the N+ = I and N + - 2 states, with G = 0, of vibrationally excited H.,
Weaker transitions are observed to nd Rydberg states converging to N+ = 3 and N + - 4 levels, also with G = 0. There
is also evidence for excitation of np (or nf) Rynberg states built upon G
3, N+ = 2 and N + = 3 cores.
An MQDT analysis is currently in progress.
*Research supported by AFOSR and NSF
IL. J. Lembo, H. Helm, and D. L. Huestis, J. Chem. Phys. 90, 5299 (1989).
Address of Helm and Huestis: Molecular Physics Laboratory, SPI International, Menlo Park, CA 94025
Current address of Lembo: TRW, 1 Space Park, Redondo Beach, CA 90278
FB3 (9:04)
INFRARED LASER SPECTROSCOPY OF THE C2 H RADICAL
W-B. YAN AND T AMANO
A 2II - 2 band of gas phase C2H centered at 2928 cm - i is observed using a high resolution
difference-frequency laser spectrometer The C2 H molecules were produced in a hollow cathode discharge
in a mixture of C2112 (- 15 mTorr), H 2 (- 0-150 mTorr), and He (- 700 mTorr). Measurements were
carried out using discharge modulation method at 3 kHz with a current of about 800 mA. Total laser
pathlength was 36 m in a White cell arrangement. We have tentatively assigned this band to be the
3v 2 + V3 combination band of C2 H In addition, two III - 2 11 transitions of C2H connecting known states
were also recorded. The common lower level of the two bands is the X (0 1 0) state, with the upper levels
being the same as those of the known 3693 and 3600 cm - 1 bands, respectively.
Address Herzberg Institute of Astrophysics, National Research Council, Ottawa, Canada KA 0R6
10Z
FB4 (9:21)
STIMULATED EMISSION PUMPING SPECTROSCOPY OF JET COOLED NCO
F. J,NORTHRUP, TREVOR J. SEARS AND MING WU
Stimulated emission pumping h.s been used to measure vibration-rotation levels in the ground electronic state.
of NCO at energies of up to 6500 cm t . The radicals were formed in the reaction of CN + 02 in the throat of a
supersonic free jet expansion of a mixture of cyanogen and oxygen in nitrogen carrier gas. The expansion mixture
was excited by an excimer laser at 193 nm immediately after the nozzle orifice causing the cyanogen to dissociate.
The reaction and susequent cooling of the NCO product radicals occurs as the expansion proceeds and the radicals
were probed in the collision free region of the expansion some 12-15 mn from the nozzle. Many of the rovibronic
levels probed have never before been observed and will provide interesting tests of approximate treatments of the
combined effects of Renner-Teller and spin-orbit coupling and Fermi-resonance interactions in the radical. We have
made a systematic study of the (v1 , v2, v 3) - (00v 3) levels up to v3 - 3 and many examples of (v1 ,v2,0) and (vlv 2,1)
Fermi-resonant multiplets with both I and Z vibronic symmetries.

Address of Northru Sears and Wu: Department of Chemistry, Brookhaven National Laboratory, Upton, NY 11973.
FB5 (9:38)
INFRARED FLASH KINETIC SPECTROSCOPY OF THE KETENYL RADICAL
KENNETH G.UNRIED,GRAHAM P.,GLASS AND R. F. CURL
The high resolution infrared spectrum of the heavy atom antisymmetric stretch
vibration of the ketenyl radical (HCCO) has been observed by means of infrared kinetic
spectroscopy using 193 nm photolysis of ketone followed by diode laser probing of the the
transient absorption. Individual ro-vibrational transitions have been identified near the
band origin located at approximately 2023 cra-, This spectroscopic technique will be
presented, along with the observed spectra, assignments and parameters obtained from a
least squares fit of the data.
Addma Chemisty Department Rice University, Houston TX 77251
FB6 (9:55)
INFRARED DIODE LASER ABSORPTION SPECTROSCOPY OF HOCO
WAFAA M. FAWZy AND TREVOR J.SEARS
We have detected the infrared spectrum of the HOCO radical in the C=O stretching region around 1850 cm " .
The radical was formed by excimer laser photolysis of acetic acid (CH 3COOH) or acrylic acid (C2H3COOH) at 193
nn and its infrared spectum measured by diode laser absorption spectroscopy. The observed spectrum has the
structure expected for a parallel, a-dipole, band as would be predicted based on the expected radical structure and by
comparison with the analogous band of isoelectromc FCO. P, Q and R branch lines have been detected and the band
origin hes slightly above 1850 cm 4l wich compares with the 1843 cm t reported l for the band in a low temperature
argon -i,trix. The detailed assignment of the Ka rotational structure in the spectrum is currently in progress and results
will be ,eported at the meeting. When the spectrum is assigned, it should prove to be an ideal vehicle for measurement
of chemical reaction rates on a state by state basis.
1M. E Jacox, J. Chem Phys 88, 4598-4607 (1988)
Address of Faw7v and Sears. Dcpartment of Chemistry, Brookhaven National Laboratory, Upton, NY 11973.
163
FB7 (10:12)
DIRECT ABSORPTION SPECTROSCOPY OF CARBON CLUSTERS IN THE VISIBLE REGION
F. SCAPPINI, W-B. YAN, AND T. AMANO
Direct absorption spectroscopy with a dye laser as a radiation source has been employed to detect
electronic transitions of carbon clusters. To enhance the sensitivity, concentration modulation technique in
a cooled hollow cathode discharge is used. The technique has proved to be a sensitive method for detection
of ions and free radicals in the infrared region with a difference-frequency laser as a radiation source. As
the noise sources of the difference-frequency laser are the Ar+ and dye lasers, similar sensitivity is expected
to be attained in visible absorption spectroscopy with a dye laser. In this investigation, absorption spectra
were recorded in the 16900 - 17100 cm-1 region in a hollow cathode discharge in a mixture of C2H2 and He.
The same lines were also observed in the discharge of C2 H4 , C 2H6, CHs, C3 1Hs, and C 2 D6. As the fully
deuterated ethane yielded the same spectra, we conclude the carrier (or carriers) of the spectra contains
no hydrogen.
Address of $cappini: Istituto di Spettroscopia Molecolare del CNR, 40126 Bologna, Italy.
Address of Yan and Amano: Herzberg Institute of Astrophysics, National Research Council, Ottawa,
Canada K1A 0R6
Intermission
FB8 (10:40)
STARK SPECTROSCOPY OF 13CD3OH AND CH3OD WITH THE HCN LASER
O.R. SUDHAKARAN, R.M. LEES, R.L. BHATrACHARM, AND 1. MUKHOPADHYAY
Laser Stark Spectra of 13CD3OH and CH3ODwere investigated at the?, -311 pm and 337
pm lines of the HCN laser. The spectra were taken for both parallel and perpendicular
polarizations at Stark electric fields up to 60000 V/cm. For 13CD3OH, the extensive series o(
absorption lines observed at 311 imwere assigned to the J - 8to 12 members of the K = 2 *-3
Ei Q branch in the vt- I torsimal state. One of the resonances observed at 337 Pin was
i 0 transition.
tentatively identiied as the Jk = 182 --171 A, vt
-or CH3OD, numerous families of resonances were observed at both of the laser lines. The Q
- Itorsional state.
branch transition observed at 311 pi was assigned as Jk - 18i - 18o E2, 'it
Zero fiek! frequencies for all the assigned transitions are given with improved accuracy over those
calculated from available molecular constants.
A&dsifoSidhaarr Department of Physics, SUNY at Oswego, Oswego, NY 13126
Mikvss of Les: Department of Physics, University of New Brunswick, Fredericton, New
Brunswick, Canada E3B5A3
Waek.Department of Chemistry, University of Rochester, Rochester, NY
Addiessf
14627
IAdi
adhy.: Center for Advanced Technology, Rajendranagar, Indore 452012,
164
FB9 (10:57)
THE JET-COOLED FLUORESCENCE EXCITATION SPECTRUM AND RING-BENDING
POTENTIAL ENERGY FUNCTION AND CONFORMATION OF 2-CYCLOPENTEN-1 -ONE
IN THE S,(n,ir') ELECTRONIC EXCITED STATE
C. M. CHEATHAM AND JAAN LAANE
The jet-cooled fluorescence excitation spectra of 2-cyclopenten-1 -one and its 5,5-d2
isotopo-ner have been recorded in the 370 to 340 nm region. The electronic origin for
the unu.,euterated species occurs at 27210 cm" for the S,(nir) electronic excited state.
The vibrational frequencies for the three carbonyl motions and the nine ring modes were
observed for the excited state. Bands at 67, 158, and 256 cm1l for the do species, at 63,
147, and 240 cm-1 for the 5-d, isotopomer, and at 59, 138, and 227 cm' for the d2
species were assigned to the ring-puckering motion in the S, state. A single onedimensional potential energy function accurately fit the data for all three sotopomers.
This function is nearly purely quartic in character and shows the ring to be planar in the
electronic excited state. However, it has become less rigid, and this is ascribed to a
decrease in initial angle strain within the ring. The C-0 and C-C stretching frequencies
occur at 1418 and 1357 cm"' for the do molecule. The ring-twisting frequency for the S1
state occurs at 274 cm"1. Previous electronic absorption measurements had resulted In
a misassignment for this motion. The vibrational data for the electronic excited state will
be compared to ground state values recently obtained by far-infrared spectroscopy.'
1C. M. Cheatham and J. Laane, J. Chem. Pys., 94, In press (April), (1991).
Address of authors: Department of Chemistry, Texas A&M University, College Station,
TX 77843
FB10 (11:14)
DESIGN AND OPERATION OF A SUPERSONIC JET AND LASER-INDUCED
FLUORESCENCE EXCITATION APPARATUS FOR ANALYSIS OF VIBRATIONAL LEVELS
IN ELECTRONIC EXCITED STATES
M.CHEATHAM, J12HAN. M. HUANG, N. MEINANDER, M. B. KELLY, P. SAGEAR, and
J. LAANE
An experimental apparatus, based on a Nd:YAG laser system, for fluorescence
excitation spectroscopy in a supersonic jet has been constructed and optimized for the
collection of spectra from weakly fluorescing samples. The critical experimental
parameters and the methods necessary for their determination will be discussed. Details
relating to experimental timing, optical alignment, supersonic jet operation, and nozzle
design are of special importance. A detailed description of the hardware and software
will be presented.
The spectra obtained at low temperatures for various carbonyl compounds, such
as 2-cyclopenten-1 -one, 1-propanal, and 1-propyna, will be shown. These can be
analyzed to determine the vibrational levels and molecular conformations in the electronic
excited states.
Address: Department of Chemistry, Toxas A&M University, College Station, TX 77843
165
FB11 (11:31)
LASER-INDUCED FLUORESCENCE SPECTROSCOPY OF THE INERT GAS MOLECULAR RADICAL VAN DER WAALS COMPLEXES X-CdCH 3 (X - He, Ne, Ar, Kr,
and Xe)
Andrew M. Ellis. Eric S. J. Robles, and Terry A. Miller
During a recent spectroscopic study of CdCH3, in which this radical was prepared in a free
jet expansion by laser photolysis of Cd(CH) 2 , weak bands were found to be present adjacent to
CdCH3 vibronic features which were attributed to clusters of the type X-CdCH 3 where X represents
an inert gas atom.' We have successfully recorded laser excitation spectra for the cases where X
- He, Ne, Ar, Kr, Xe. The X-X electronic origins of these clusters have been determined and all
are found to be blue-shifted with respect to the X-X 0 band of CdCH3. Furthermore, vibrational
structure has been resolved in the spectra of He-CdCH 3, Ne-CdCH 3, Ar-CdCH 3, and Kr-CdCH3.
We will discuss this vibrational structure and will also present preliminary results from a study of
the H2-CdCH 3 duster.
' E S. J. Robles, A. M. Ellis, and T. A. Miller, Chem. Phys. Lett., accepted for publication
Address of authors: The Laser Spectroscopy Facility, The Ohio State University,
120 W 18th Ave., Columbus, OH 43210
FB12 (11:48)
HIGH RESOLUTION SPECTROSCOPY OF RENZYL AND RELATED RADICALS
Tai-Yuan David Lin, imog
M. Cer"
James M. Williamson, and Terry A. Miller
Rotationally resolved UF electronic spectra of jet cooled benzyl radical have been
recorded for the type-A A1 and type-B 6a bands. Calibrated band frequencies, ground
state and excited state rotational constants have been well determined. Results confirm and
extend earlier contour analysis of spectra obtained with absorption techniques. 1 Recent
results from other aryl-substituted radicals will also be presented.
1
C. Cossart-Magos and W. Goetz, J. of Mol. Spec. 1M 366 (1986).
Address of Un. Cerny. Williamson. and Miller:
The Ohio State University, Laser
Spectroscopy Facility, Department of Chemistry, 120 West 18th Avenue, Columbus, Ohio
43210.
FB13 (12:00)
Determintion of Vibronic Degeneracy ilftig and Jahn-Teller Distortion in Asymmetrically
Deuterated Ojclopentadiem l Radicals by High Resolution Laser Specirwopy

Lian Yu, David W. Cullm, James M. Williamson and Ferry A. Miller
The lifting of vibronic degeneracy in cyclopentadienyl radical upon asymmetric deuteration has been
studied using high resolution laser spectroscopy.
Both the magnitude of the splitting and the
ordering of the symmetric and antisymmetric components were determined. The splittings in
CH 4D and C5HD4 were found to have similar magnitude (about 9 cm " ) but opposite ordering
Depending on the orbital symmetry, the structure of the split levels undergoes substantial elongation
or compression from the regular pentagon structure The degree of distortion was preciesy
measured and related to the Jahn-Teller effect in the molecule
Addres of Authors' Laser Spectroscopy Facility. Department of Chemisny, The Onio Sta~e
University. 120 West 18th Avenue, Columbus, Ohio 43210
166
FB14 (12:17)
Rotationally Resolved Laser Induc! Fluorescen
Spectroscopy of Free Radical-Inert Gas
Complexes: C5HS..He, C5 HS...He 2 , C5 HS...Ne and CH3-
5 H4 ..He2
Lian Yu, James M. Williamson, David W., Cullin and Terry A. Miller
We have recorded rotationally resolved laser induced fluorescence spectra of free radical-inert
gas complexes in a supersonic free jet expansion. From the rotational analysis, we were able to
determine the location of inert gas atoms in the complexes. In general, the inert gas atoms are
found to bind to the center of the aromatic rings. The separation from the ring typically undergoes
a substantial decrease upon electronic excitation. The electronic orbital movement and methyl
torsion in the complexes are compared with uncomplexed molecules.
University, 120 West 18th Avenue, Columbus, Ohio 43210
167
FC1 (8:30)
A VAN DER WAALS COMPLEX STUDY OF THE ORIENTATION DEPENDENCE
IN COLLISIONAL RELAXATION OF GLYOXAL(S,) BY Ar
LM Laiwr
and
.HaiLung
Dai
Van der Wals forces can be used to control the orientation of two molecules in a
collisional process. In the collision induced intersystem crossing process
Ar + C2H201(S) -.
Ar + C2H20 1(T,),
each isomer of the Glyoxal.Ar complex cons d to a different region for the
collisional interaction to occur. Also, excitation of the van der Waads vibrational
levels of the complex allows fre control of the collisional energy as well as the
direction. The glyoxal molecule in the complex is excited to the S, state. In the laser
induced fluorescence following the S excitation, a bi-exponential decay corresponding to
successive irreversible decayI of 1he initial excitation was observed:
mtersystem
crossing of glyoxal(S,),Ar (7L exponential) followed by vibrational predissoclation of

Gl(T1).Ar (second exponential). The results show that Ar interacting with the oxygen
orbital gives an intersystem crossing rate two orders of magnitude faster than the
interaction with the n* orbital.
Addres: De
arment of Chemistry, University of Pennsylvania, Philadelphia, PA
19=046323
FC2 (8:47)
A COMPARISON OF EXPERIMENTAL AND AD INITIO CROSS SECTIONS FOR ROTATIONALLY AND VIBRATIONALLY
INELASTIC SCATTERING FROM S, GLYOXAL IN COLLISIONS WITH He.
K.W. Butz, H. Du, B.D. Gilbert, D. Krajnovich and C.S. Parmenter.
Crossed molecular beams have been used to study rotationally and vibrationally inelastic
scattering from several vibrational-rotational initial levels of Ik (Si) glyoxal in collisions
with He. The cross sections obtained in our spectroscopic experiments can now be compared to
those predicted by ab InItIo calculations (Kroes, Rettschnick and Clary, Chem. Phys. W48, 359
(1990)]. The predictions show that substantial differences exist between the cross sections
for rotationally inelastic scattering from the 00 and 72 initial levels. The calculations also
show that there are differences between the rotationally inelastic scattering cross sections
from the 00 level for scattering by Hi and He. The emerging experimental data for inelastic
scattering of glyoxal with He shows the same trends. The experimental cross sections for
excitation (or de-excitation) are larger for scattering from 72 than for 00 and the
rotationally inelastic cross sections for scattering from 00 depend on whether H2 or He are
used as the collision partners.
Address of GiLbef t annq Parmenter

IN 47405
Department of Chemistry, Indiana University, Bloomington,
Address of Butz Department of Chemistry, School of Science, Griffith University,

Nathan QLD 4111 Australia
Aidress of Du Bldg. 200, Rm. K121,. Chemistry Division, Argonne National Laboratory,
9700 S. Cass Ave. Argonne, IL 60439
Address of Krailovich IBM Almaden Researcb Center, 650 Harry Road, San Jose, CA
95120
168
FC3 (9:04)
PHOTOLYSIS OF CH 3COOD IN THE FIRST
(n,n*) BAND
D. R. PETERMAN AND J. A. GUEST

Following near-uv excitation of gas-phase acetic acid-d, nascent OD photofragments have been probed
using laser fluorescence excitation. The partially deuterated parent species was chosen to examine the
effect of moving the fragment center-of-mass away from oxygen, relative to the OH center-of-mass.
Results will be compared to OH internal state distributions measured following photolysisl of
CH 3 COOH, to assess the dynamical changes resulting from isotope substitution.
IS. S. Hunnicutt, L. D. Waits, and J. A. Guest, J. Phys. Chem. 95,562 (1991); 3,5188 (1989).
Address: Department of Chemistry, University of Cincinnati, Cincinnati, OH 45221-0172
FC4 (9:16)
EFFECT OF CLUSTERING ON ELECTRONIC RADIATIONLESS DECAY:
SUPPRESSION OF "CHANNEL THREE" IN BENZENE COMPLEXES
M. Y
THE
P. Y. Cheng, S. S. Ju, and Hsi-Luag Dai
"ahenei Three" refers to the intmolecular mchapm responsible for the wdden
and anomalous fluorescence quenching at about 3,000 cm" above the origin of te benzene
S, state.
Previous studies' found high rotation selectivity in Chanel Three,
suggesting that Chtrnnel Three is promoted by rotation induced vibrational mixing.
This hypothesis is born out in the sdy of the fluorescence decay in
benzeno/scetylene complexes. Dramatic increae in fluorecn
lifetimes and yields, in
comparison with the beaew molecule, in the Otamel Three region was observed in certain
structural isomers of the benzene/setylene complexes In which the molecular rotation of
benzene along its top axis is hindered by intermolecular interactions.
'B,Riedle, H. J.Neusser and R. W.. Schlag, Phil. Trans, R. Soc. Lond. A332, 189
(1990), and references therein.
Address: Deartment
of Chemistry, University of Pennsylvania,
Philadelphia,
PA
FC5 (9:33)
METHYL ROTOR ACCELERATION OF VAN DER WAALS BOND DISSOCIATION
Z 0
A SPECTROSCOPIC VIEW.
Zhao and C S. Parmenter

The molecules p-difl.orobenzene (pDFB) and p-fluorotoluene (pFT)
differ by the presence
of a nearly free mathyl rotor in the latter. It is well established by spectroscopy that the
methyl rotor has a bit effect on the intramolecular dynamics of these molecules, with two
orders of magnitude methyl rotor acceleration of intramolecular vibrational energy
redistribution (IVR). We have now begun to study the dissociation of the van der Waals
complexes with argon.
We find a similar acceleration of dissociation.
The Si-So
fluorescence
spectra of pFT-Ar and pDFB-Ar complexes differ qualitatively. The dissociation rate is so
accelerated in pFT-Ar that emission from the undissociated S, complex can no longer be
observed. Without quantitative constraints, we can account for the increased dissociation
rates by the proposition that the methyl rotor boosts the rate of IVR inside the complex
itself.
Address of Zhao and Parignter Department of Chemistry, Indiana University Bloomington,

IN
47405
169
FC6 (9:50)
Time resolved Measurements of State resolved Collisional Energy
Transfer in the Electronic Ground State of NH3 with IR-
Double(Triple)-Resonance Spectroscopy
B.Abel, S.L.Coy, JJ.Klaassen, and J.I.Steinfeld
The energy transfer of vibrationally and rotationally excited states of polyatomic
molecules is of fundamental interest for molecular spectroscopy and for the kinetics of
many reactive systems. In the present contribution, state resolved measurements of
Collisional energy transfer in NH 3 in the v2=l and v2=2 regions are presented.
The v2 levels of NH3 have been populated by CO2 laser excitation: one photon in
the v2fil region and two photon (identical and non-identical) in the v2=2 region. With
this technique, selected well defined states in the regions of v2=1 and 2 have been
prepared. The detection of changes in population of these and other neighboring states
has been monitored by transient IR absorption spectroscopy with a diode laser. Line
widths in the 3v2-2v2 bands have provided some information about energy transfer in the
3v2 region. Measurements of total depopulation rates of selected states ( e.g. k(v2nl,
s(5,3)) - 30s'1torr" ), rates of collision induced symmetry change (a-->s), and
individual kij(AJ=l) between different states in the energy regions v2 and 2v2 are found
to be faster than the Lennard-Jones rate (lO1'01torr.1), which is in accord with theoretical
expectations. The experiments show that vibrational energy loss is much slower than
rotational energy transfer
A detailed master equation analysis and direct state-resolved measurements
provide "state to state" rate constants and their vibrational energy / inversion splitting
dependence for NH3-NH3 rotational energy transfer. Preliminary work on foreign gas
broadening will be described.
Address: Department of Chemistry, Massachusetts Institute of Technology, Cambridge,
Mass. 02139
Intermission
FC7 (10:20)
TRANSLATIONAL ENERGY STUDY OF CH 3 PHOTOFRAGMENTS RESULTING FROM 266-NM
EXCITATION OF ACETONE
L. D. WAITS, R. J. HORWITZ, AND J. A. GUEST
Excitation of a molecular beam of acetone at 266 nm leads to methyl photofragments that have been
examined by resonant multiphoton ionization/time-of-flight mass spectrometry. Analysis of the arrival
time profile of CH 3 + reveals a broad translational energy distribution for vibrationless methyl
photofragments. The mean translational energy corresponds to 39% of the energy available following
dissociation to CH 3 CO + CH3. The mean photofragment recoil energy for a two-body dissociation will be
compared to the acetone dissociation barrier height, and discussed in the context of related experiments
on the a-cleavage dynamics of acetic acid performed in this laboratory. Preliminary studies of the nearuv photo-chemistry of related ketones will also be presented.
Address:' Department of Chemistry, University of Cincinnati, Cincinnati, OH 45221-0172
170
FC8 (10:37)
VIBRATIONAL RELAXATION OF OZONE IN 03-02 AND 03-N2 GAS MIXTURES FROM INFRARD
DOUBLE-RESONANCE MEASUREMENTS
F. MENARD, L. DOYENNETTE, J. MENARD and J.LMLAUD
Numerous close coincidences can be found between CO2 laser lines and 03 rovibrational lines assigned
to different fundamental and hot bands such as V1, V3, VI + V3 - vI, 2V3 - V3, V2 + V3 - V2, ... Therefore it
proved possible to study collision-induced vibrational energy transfers in 03 by means of a time-resolved

double-resonance technique using two CO2 lasers.
These experiments performed in the neat gas as well as in mixtures with 02 and N2 have allowed to
observe a very fast internode transfer occurring between the vI and V3 Coriolis-coupled modes and to
measure the corresponding rate constant. The near-resonant vibrational energy transfer populating the V2 + V3
state has also been investigated, as well as the (v1, v3)-+v2 intermode transfer and the vibrational
deexcitatation of the vI, v2 and V3 states.
From a simplified analytical treatment of the kinetic model we have deduced the rate coefficients
corresponding to the investigated processes.
Address : LPMA, Bte 76, T13, CNRS and Universitd P. et M. Curie, 4, Place Jussieu, 75252 Paris Cedex
05, France.
FC9 (11:49)
INFRARED SPECTROSCOPY OF HIGHLY VIBRATIONALLY EXCITED HOOH, HONO 2, AND
(CH3)3COOH
P. R. Fleming, M. Li, and .. Rizz
The infrared absorption of molecules subsequent to vibrational overtone excitation reveals the
presence (or absence) of vibrational state mixing at the excited level and provides infomation about the
nature of the dark states that mix with the zeroth-order bright state. We have used an optical-infrared
double resoliance method to measure the infrared spectrum of the vibrationally excited HOOH, HONO 2,
and (CH3)COOH. A pulsed dye laser first excites a4,-0 OH stretch overtone transition. An infrared
pulse from a Nd:YAG pumped optical parametric oscillator then excites the molecule to a state above its
dissociation threshold. The infrared spectrum is generated by monitoring the OH predissociation product
via laser induced fluorescence as the infrared frequency is scanned.
The 4 oH level of HOOH is at most only very slightly mixed, and this fact allows us to perform
sequential local mode-local mode double resonance excitation of the two equivalent OH oscillators. In
contrast, the 4v 0 level of HONO 2 and (CH3)3COOH are extensively mixed. In these two molecules, the
zeroth-order dark statcs appear to mix with the bright state inproportion to their relative density at the 4VoH
energy, regardless of their vibrational character.
This work has been supported by the Department of Energy, Office of Basic Energy Sciences
Address of Authors& Department of Chemistry, University of Rochester, Rochester, NY 14627
171
FC1 0 (11:06)
INFRARED-OPKCAL DOUBLE RESONANCE SPECTROSCOPY OF THE (4, 1)LOCALLOCAL
OH STRETCH COMBINATION BAND OF HOOH
X. Luo and T. R. Rizzo
We have investigated the (4, 1) local-local OH stretch combination bod of hydrogen peroxide using
infrared-opical double resonance. A pulse fron a Nd.YAG pumped optical parametric oscillator excites
an OH stretch fundamental of HOOH and selects a single or small subset of rotational states. Adye laser
pulse then promotes the molecules above the threshold for 0-0 bond dissociation by a 4.0 vibrational
overtone excitation of the other OH stretch. The overtone absorption is detected by monitoring the OH
dissociation fragment via laser induced fluorescence, The rotationally resolved vibrational overtone
spectra generated by this technique indicate that the band origin of the 4+-0 OH stretch transition in an
HOOH molecule containing one quantum of OH stretch in the other oscillator is shifted by -13.2 cm 4
from the direct 44-0 transition of the ground state molecule. 1
These spectra also provide the opportunity to prepare reacant molecules in single rovibrational states
at energies close to the dissociation threshold. The OH product state distributions resulting from the
decomposition of these selectively excited molecules reveals the presence of a snall barrier in the exit
channel of the potential energy surface. The overtone excitation spectra indicate that the top of the barrier
lies at 17,054 cm "1 5 cm"1, and the OH product state distributions set a lower limit of 190 cm"1 for the
barrier height.
1
C. Douketis and J. P. Reilly, J. Chem. Phys. 91, 5239 (1989).

This work has been supported by the U.S. Department of Energy, Office of Basic Energy Sciences.
ddres, f.lautors: Department of Chemistry, University of Rochester, Rochester NY 14627
FC11 (11:23)
CONTRASTING EIGENSTATE BEHAVIOR IN THE METHYL STRETCH REGIONS OF I-BUTYNE
ETHANOL:' EVIDENCE FOR CORIOLIS AND/OR CENTRIFUGAL IVR MECHANISMS IN ETHANOL
AND
G. A. BETHARDY, J. GO, D. S. PERRY

Sub-Doppler infrared absorption spectra of 1-butyne and trans ethanol cooled in a slit )et
expansion under the same conditions are reported. Spectra of the c-type component of the asymmetric methyl C-H stretch near 2990 cm- 1 exhibit a substantially different appearance in these
molecules. Mixing of the zero-order methyl C-H stretch vibration with bath vibrational (or
rotational-vibrational) states gives rise to multiplets of molecular eigenstates.
This behavior is
the spectroscopic signature of the kinetic phenomena of intramolecular vibrational redistribution
(IVR). Such eigenstates are assigned unambiguously to zero-order transitions by comparison of
ground state combination differences to microwave data for J': 0-4 and Ka': 0-2.
Both molecules reveal fragmentation of each upper state rotational level into multiplet of
molecular eigenstates. However, in ethanol a dramatic increase in the number of coupled levels as
a function of J' indicates the presence of a Coriohs or centrifugal coupling mechanism for IVR.
This is in sharp contrast to 1-butyne where no such strong rotational effect is observed suggesting a primarily anharmonic mechanism. The data provide a test of the keyhole model which
%as previously proposed to explain IVR in these molecules. According to the model the bright
state (C-H stretch) and the primary anharmonic coupling to the bath is similar in each case.
However, the couplings among the zero-order bath states is different for the two molecules. rhe
asymmetric internal O-H rotor in the ethanol molecule allows for rotationally induced coupling
mechanisms among vibrational bath states and for exploration of much of the available
rotational-, ibrational phase space. In contrast, no rotational effects are found in 1-butyne and
the anharmonic bath couplings allow for exploration of vibrational phase space only,
Address:
epgrtment of Chemistry, University of Akron, Akron, Ohio, 44325.
172
FC12 (11:40)
inerfytramfer properties of the lowest excited electronic state of CO:
a3 1ij, C..kRgaski,
J.M. Price, A.M. Wodtke,
Because of the strong UV emission of the CO metastable *31j in the

Martian atmosphere,
much effort has been invested in the study of the
Collisional quenching processes of this state of CO. In addition, it is
believed that the cross-section for collisional intersystem crossing is

near gas kinetic so this molecule offers itself as a convenient arena
for
investigations
experimental
intersystem crossing.
of
the
Despite the large
collisional
amount of
dynamics
effort, no
of
state
specific studies of the collisional dynamics have been performed.,

In this experiment a tunable Argon fluoride laser was used to
state selectively prepare individual rotational, vibrational, spin-orbit
3
and lambda doublet quantum states of the a fj
state of Carbon monoxide.,
This was accomplished using direct excitation

3
(& 1,j
4-
X'E').
Detection
of the prepared
in the Cameron system
as well
as
collisionally
populated states was achieved with laser induced fluorescence of the

Herman bands (e3E, -
a 3 11j)., This provides a sensitive means of studying
the state specific collision dynamics. Results of these studies will be

reported. In addition, double
resonance spectroscopy of the strongly
perturbed e E- states which interact with A1!! will be presented.

Address of Authors: Department of Chemistry, University of California,
Santa Barbara, California, 93106
173
INDEX
A
ABBATE, S.--TC5, WG9
ABEL, B.--PC6
ADAMS, G. F.--WG12
AKBULJT, M.--RG12
ALBERT, S.--MP2
AMANO, T.--FB3, FB7
ANDERSON, T. J.--RB2
ANDREWS, A. M.--RE3, RE4,
FA7
ANDREWS, L.--MGl, M02,
M03
AUGSrURGER, J. D.--RG7
AULT, B. S. --MG6, MG7
B
BABER, J. L.--RBLE
BACIS, R.--TB11
BALENT, J.--RF3
BANDARACE, G.--TF'7, WE'
BANDY, RALPH B.WH6
BARBER, A.--RP10, RF12
BARBOUR, RACHAEL--Presiding over
session MA
BASCAL, H.--RB7
h8LOV, S. P.--RE5
BENARD, MARC--RG8
BENNER, D. C.--VP4, WIP WI1,
WFIl, Presiding over session RF
BERNATH, P. P.--TAS, 782, 733, WES
BERRY, H. T.--TGI
BiRST, CHRIS--TG6
BERTUCCI, C.--WG9
BITHARDY, G. A.--FCll
BEVAN, J. W.--TP'7, TI'8,
RC13
BHATTACHARJEE, R. L.--ME2, FIB
BLACK, T. M.--WG7
BLAKE, G. A.--ME9, TA
BLAKE, THOMAS A.--TEI
BLASS, W. B.--M112
BLATHERWICK, R. D.-RP13
BLAUDEAU, 3. P.--RG8
BLUNT, VICTOR--TC13
BOHAC, B. J.-ME12
BOHN, MATTHEW--TG6
BOHN, P. W.--MA4
BOHN, ROBERT K.--FAl3
BONDYBBY, V. B.--TC7, TG12,
RG1 1
BORAAS, K.--RC1I
BOSE, P. K.--WG8
BOTTO, G.--TC5
BOUAZZA, S.--RFlB, RP12
BOUMAN, T-D.--TP'6
BROWN, L. R.--WF1
BUNGARNER, R. E.--NE9, TA,
PAll, Presiding over
sesaion TB
BUNKER, P. R.--MP7
BURKE, M. L.--TEI2
BURKHOLDER, J. B.--RAll
BURKHOLDER, T.R.--MGI
BURLEIOH, D. C.--TC7
BURNS, W.--WH9
BURSI, R.--TF'5
BUTZ, K. V.--PC2
BYERS, T.---TF1
COE, J.A.--WB6, Presiding

over session TC
COLEGROVE, LTJUYD F.--NP11
COLIN, R.--WH1P
CORTEZ, E.--TC4
COSTNER, T. C.--TC6
COUDERT, L. H.--NP9, MFI6
Presiding over session MF
COWEN, K.A.--VB6
COXON, J. A,--TG2
COY, S. L.--RBll, PC6
CRAIG, NORMAN C.--TCl, RF2
CROZET, P.--TB1I
CULLIN, DAVID W.--TGll, F813,
PEA4
PISWE
,5
CURL, R.
Presiding over session WE
C
D
CAI, MING-FANC--TC12
CAMPBELL, J.--FA1G
CAMY-PEYRET, C.--WP3, R17,
RF10, RP11, RF12, RP13
CARLIIR, M.--FA8
CARPENTER, JOHN D.--MG7
CARTEN, K. P.--RFI
CARTER, CHRISTOPHER C.--TCI2
CASSIDY, D.T.--TA7
CAVAGNAT, D.--WG9
CERNY, TIMOTHY M.--FBl2
CHABALOWSKI, C.--TF'4, TF'5,
WG12
CHACKERIAN, C., JR.--WI, WIB,
RP6
CHAMPION, J. P.--WA2
CHAN, I. Y.--RBlB
CHAN, MAN-CHOR--TF2, TP3,
Presiding over session TA
CHANDA, A.--WH7
CHANG, A.H.H.--RG1S
CHANG, BOR-CHEN--TGIl
CHAPADOS, C.--WGI0
CHE, D.--WGI, WG2
CHEATHAM, C.M.--PB9, Ff10
CHEN, QI-QI--FAIl
CHEN, YIT-TSONG--RA6
CHING, I.S.--WH8
CUING, P. Y.--PC4
CHICKOS, J. S.--WGS, WG6
CHOI1, S. I.--Till
CHUAQUI, C.--TE3
CLERBAUX, C.--VH10
CLOUTHIER, D. C.--TBI, RB7
DABROWSKI, I.--TB5
DAlI HAI-LUNG--TG13, PCi, PC4
DALBY, P. V.--WH7
DANA, V.1-F3
DAVIES, MARK--MG9
DBARDIN, D. V.--RBl3
DELAYB, CORINNE T.--TC1I, TCl2,
V112
DEL BENE, JANET B.--RG3, RG4
DI LUCIA, F. C.-F9 E2, R16,
RB11
DEMUYNCK, C.--MA2
DEVLIN, P.J.--TF'4, TP'5
DEVORE, T. C.--PB1
DINELLI, B.M.--TA9
DISSLY, RICHARD--TA4
DOMENECH, J. L.--RA8, RA9
DORKO, E.A.--TG6
DOYENETTE, L.--FC8
DOYLE, T. J.--MG10
DU, H.--FC2
DURIG, D. T.--TC6
DURIG, J. R.--TC6, TCI0,
R112
DUTTA, J.M.--RE6
DVORAK, N. A.--T12, WH9, FA9
DYKSTRA, C. E.--RG7
I
EGGERS, D. P.--TF'I
ELLIS, ANDREW M.--RB2, RB3,
RB4, RES, 1311
'74
ELROD, MATTHEW J.--WHL, WH2

ELSTON, H. J.--RB6
EMILSSON, TRYGGYI--FAl, FA2, PA3
ENGLEMAN, R., JR.--TA5, TE2
EPA, V. C.--MF7
BRMLER, WALTER C.--RGl1, FG12
ERNST, W,. E.--TE4, TG10
ESCRIDANO, R.--RAll
ESMOND, J.R,--TB8
ESPLIN, M.--RF5
EVANS, J. E.--WG3
EWING, D.W.--WE8
p
PANZY, WAPAA --RF4, P36
FEI, S.--ME4, MIS, TG5
FERGUSON, D.W.--TB6, TP4
FERNANDEZ-SANCHEZ, J.M.--RF9
FIELD, R.W,--TB9, RA6, RBi
PIFER, R. A.--RFl5
FIRTH, D.W.--T12
FLAUD, J.-M.--WF3, RF7, RFl0, RF11,
RPI2, Rl3, PC8
FLEMING, P. E.--MF1
PLEMING, P. R.--PC9
FORD, R. S.--FA9
FORNEY, DANIEL--MG5
FRANCIS, A.--RB9
FRASER, G. T.--NE6, ME7, ME8
TEII, lAB, RAII
FREEDMAN, T. B.--WG1, V02, 103,
WG4, Presiding over session WG
PRUM, C. I.--TA5, T32
0
GAURYS, C.--TA6, TAB, TAll
GADD, G. E.--TG3
GALICA, GARY I.--WF6
GARRETT, A. W.--WH4, WHS, WH6
GERMANN, T. C.--FA1, FA3
GERRY, N.C.L.--TF'1
GIIISLETTI, D.--TC5
GIGANTE, D . N.--WG3
GIL, l,--RA7
GILBERT, B.D.--FC2
GILBERT, JULANNA V.--MG8,
Presiding over Session MG
GILLIES, C. W.--NE6, TE8
GILLIES, J. Z.-NE6, TE8
GIVER, L. P.--RF6
GLASS, GRAHAM P.---FB5
GO, J.--FCll
GODEFROID, N.--R87
GOLDMAN, A.--RF7, RF13
COLE, J. L.--FB1
GOMEZ, P. C.--MF7
GOTCH, A. J.--WH4, WH5
GOYBTTZ, T. M.--RE6,
Presiding over session PA
GRAHAM, W.R.M.--MG1I, MG11, WE7
GRANDBOIS, M.--WGiO
GRANT, KIMBERLEY J.--FA13
GRAYBEAL, JACK D.--RE8
GREEN, P. G.--NB9
GRONER, P.--REl2, RE13I
GRUSHOW, A.--WH9
GUELACHYILI, G.--TB6, RF7
GUEST, J.A.--PC3, P07,
Presiding over session TB
GUILMOT, J. M.--FA8
GUTOWSKY, H. S.-AFA2, PA3
ElU, T.A.-I
HUANG, G.--TBI
HUANG, M.--FE10
HUBER, K. P.--TB7, T02
HUDGENS, J. W.--RB13
HUESTIS, D. L.--TG3, P32
HUET, T. R.--TA9, TAll
HUFFMAN, D. R.--WVlU
HUISKEN, P.--M13
JACOX, MARILYN E.--MG4, NG5

Presiding over session MG
JAGOD, M.-F.--TAl0
JALIANEN, K. J.--TP'4
JAMAN, A. I.--FAI
JANDA, K. C.--7C4
JO, OKSIK--RE8
JOHNS, J.V.C.--MP8, Tb5, R18
TOHNSON, J. R,--TG4
JOHNSON, P. M.--RF4
JOHNSON, R. D., III--RBl2, RB13
JONES, C. R.--RE6
JORISSEN, L.--TA3
JU, S. S.--PC4
JUNTTILA, M. L.--RIB, RA9
HAHN, N. Y.--PC4
HAMRICK, Y. M.--MGl2, MG13
HANDY, NICHOLAS --WA4, Presiding
over session RG
HANSEN, A. E.--TF'6
HASSANZADEE, P.--MG2, MG3
HAUBRICH, S. T.--FAI1, FA12
HAWLEY, SUSAN E.--TCI
HEAVEN, M. C.--ME4, MIS, TG5,
Presiding over session PC
HEDDERICH, H.G.--TA5
HEJASE, H.--PA1I
HELM, H.-PFB2
HELMINGER, P.--WP9
HEPBURN, J,--T,!9
HERBST, E.--WHl, RE2, Presiding
over session RA
HERMAN, M.--PA8
HERRMANN, R.F.W.--TB4
HERZBERG, O.--TE5
HIGHT, A. R.--FAl3
HILL, E. J.--TB9
HILLIG, K. W., II--Mall, NRll, R83,
R14, PA6, PA7, Presiding over
session RE
HILLNANN, J. J.--MFl2
HIROTA, EIZI--FA4, PA5
HO, W. C.--TA9
HOHE, W.--TA3
HOKE, M.--RP5
HOLLAND, F.-TG2
HORWITZ, R. J.--PC7
HOUGEN, J.T.--TE7, RAil, RB8, R87,
Presiding over session WA
HOWARD, C. J.--RAII
HSIEH, C.T.N.--TF5
IOANNOU, I. I.--FA6
ITO, H.--TG8
ITO, K.--TB7
J
J
KABBADJ, Y.--TAlI
KADABA, P. K.--PAII, Presiding
over session RE
KAPAPI, S.A.--1B13
KALEDIN, L. A.--TB9, TBIl
KAMATH, SID--VG5
KAROLCZAK, J.--RB7
KAWASHIMA, Y.--FA4, FA5
KEIDERLING, T. A.--WG5, WG6, RA2
KELLY, N. B.--PhIO
KERN, C.W.--RGll
KIRSTIL, E.R.TH.--RC3, RC4, RC5,
RC6
KIM, KYUNGSUN--RG2, RG3
KLAASEN, J. J.--FC6
[LEINER, l.--RAII, R97, FAB
KLBNPERER, W.--NE8, RA5, TEl2, T-E13
[LOTS, T. D.--'FA2
KNETIC, MARY ANN--TE6
KRAJNOYICH, D.--FC2
175
KRATSCHMER, W.--WB2
LUCIA, J. P.--RC9, RCIO
IREINER, W.A.--ME7, TA3
LUNDBERG, J. K.--RB1
IRISTIANSEN, D. E.--TF'2
LUO, X.--FC10
[ROTO, H. W.--VE4, Presiding
over session WE
M
KRUPIIOY. A. P.--RE1
KUCHITSU, K.--TG8
MAGUIRE, W. C.--MP12
IUCZKOWSKI, R. L.--ME1S, NEll, R13, MAJEWSKI, W. A.--TA12
RE4, P16, PA7
MALATRY DEVI, V.--WF4, WF5, VP?,
KUKOLICH, S. GA2, WE10
AA1
WII, WP11, RP1O, RF11,
KULCKB, A.--ME3
Presiding over session TA
KUNBHARKHANE, A. C.--RE11
MALON, PETR--WG5, VG6
NANDIN, J.-Y.--WF3
L
MANTZ, A. W.--RP3, Presiding
over session TP and TV'
LAANE, JAAN--NP11, TC2, TC3, TC4,
MANZANARES, CARLOS--TC13
P89, P810
MARINO, N.M.--RG11
LACONE, N.--WFI
HARNEY, K.--RB9
LAFFERTY, WALTER J.--RA11, RP2
MARSHALL, A. G.--WE6
LANGEOFF, S. R.--TGI
MARSHALL, M. D.--ME12, ME13,
LANGLOIS, S.--WP12
Presiding over session ME
LAPIERRE, LUC--PCI
MARTIN, P.--TBIl
LARSEN, L.--TF4
MARTIN, P. A.--TB6
LAUSH, C.--ME3
MARUCCA, S. L.--FA7
LEE, S. --TE!3
MASON, M. A.--RC7
LEE, S. S.--TTA6, TA7
MATHEWS, C. W.--MFP, Presiding
LEES, R. M.--FB8
over session PB
LEGON, A. C.--?P'8
NATSUNURA, K.--TE11
LEHMANN, K. K.--WFl3, RB1l, RCI,
MAYRHOPER, R. C.--TC8
RC2, RC3, RC4, RCS, RC7
MCCARTHY, P.--RB9
LEIBOWITZ, S. j.--TC2, TC3
M$(CORMICK, RODNEY--Presiding over
LEMBO, L.J.--P82
session WH
LHNGSPIELD, B.H., III--RG1
MCCOY, A. B.--TC7, TC9
LEOPOLD, K. R.--712, VH9, FA9
MCCURDY, C. V.-4R01
LE ROY, R. J.--MG9, TE3, TE4,
MCDEkMOTT, M. T.--TC14, WE6
T95, TE6
MCILROY, A.--RC3
LBSPADE, L.-TC5, WG9
MCKELLAR, A.R.V.--MFB, RA3, RA4,
LEWIS-BEVAN, W-F',TF'2, TF'3
TA12
LBWERBNZ, MARIUS--TEIl
MCNBSBY, K. L.--RE15
LIMBACH, P. A.--V16
MCPHERSON, G.--RB9
LIN, P.--WH8
MCQUAID, M.--PB1
'IN,TAI-YUAN DAVID--PB12
NEERTS, V.L.--ME8
LIN, Y.--ME5
MEHROTRA, S. C.--RE1I
LIN, Y. Q.--WH8
MEIER, V.A.--TC14
LIN, Z.--RC12
MEINANDER, N.--FB10
LINNARTZ, B.--MEB
MELENDEZ, F. J.--RA7
LINTON, C.--TBII, TB13
MENARD, F.--FC8
LIST, J. M.--NE3
KINARD, J.--FC8
LITTLE, T. S.--TC6
NENTEL, T. F.--RC4, RCS, RC6
LOETE, M.--TA3
NERDES, D.V.--MF13
LONGHI, G.--TC5, WG9
MERER, A. J.--TBI
LOONEY, J. P.--VP2
NICKELSON, N. E.--TF4
LOVAS, f. J.--NE6, TE8, TB9, TRIO, MICKLEY, LORETTA J.--VG5
TEll, RE?, RE8, FA9
MILLER, R. E.--NE12, NE13
LOVEJOY, R. W.--RFL
MILLER, S.--TA7
LUCCUESE, R. R.--TF'7, TF'8
MILLER, T.A.--TG7, TG11, TG12,

RB2, RB3, RB4, RB5, P811, P812
FB13, FBA4
MOAZZEN-AHNADI, N.--NP8
MOMOSE, TAKANASA--RIB
MOIJGENOT, P.--RG8
HOULE, D. C.--RB7, RF14
NUENTER, J.S.--NIl, M12, M113,
Presiding over session HE
MUKHOPADHYAY, I.--P8
MUMMA, M. J.--WFl
MURCRAY, P. J.--RP13
MURPHY, W. P.--RP9
N
NAPIE, L. A.--VG1, WG2, WG3, WG4
NAISHADAM, K.--1Ali
NASH, JOHN--W16
NELSON, D. D., JR.--ME8
NELSON, H. H.--WH3
NINES, L.--PA7
NESBITT, D. J.--RC3
NIuDE, YUZURU--R19
NINO, A.--RB7
NOEL, M.--RP8
NORTHRUP, P. J.--PB4
NOVICE, STEWART E.--PAl3
0
OGATA, TERUHIK"--RE9
OHASHI, N.--TE7
OKA, T.--TA6, TA?, TAB, TA9,
TAIO, TAll, TFI, TP2, TF3
OKUNISBI, M.--RC8
ORMSBY, P. S.-TA2
ORTIGOSO, 3. --RAll
OZIER, I.--MPS, WH7
P
PAPE, T. W.--RE10
PARISH, C.A.--RG7
PARKINSON, W. H.--TB7, TEB
PARNENTER, C.S.--RB6, PC2, PC5
PASTERNACK, LOUISE--WH3
PATE, 8. H.--RC3, RC4, RC5, RC6
PAWELKE, G.--WP9
PEARSON, ANN--TCl
PEARSON, 3. C.--RE2
PERRIN, A.--RF7, RPL0, RP11
PERRY, D. S.--FCIX
PETERNAN, D. R.--FC3
PICKARD, S.T.--WG7
PICKETT, H1.
N.--MA1, TA4
176
PINE, A. S.--ME7, MFI3, WF2, RA8,
RA9, RA10
PIOCOS, ELIZABETH A.--NG6
PITZIR, R. N.--WE3, RG8, RG9, RG1O
PLATEAUX, J. J.--RFl0, RF12
PLIVA, J.--MPl3
POLAVARAPU, P. L.--WG7, WG8, WG11,
Presiding over session NG
PRASAD, C.V.V.--TPBI2
PRATT, D. W.--TG4, RG6
PRESILLA-MARQUEZ, J. D.--MGll
PRICE, J. M.--FC12
PURANIK, S. M.--REll
PURSELL, C. J.--TA9
Q
QUINONES, A.--TF'7
R
RAGUNATHAN, N.--WC2, WG4
RAKOWSKY, S.--TGl
RAN, R. S,--TB3
RAO, K. NARAHARI--TA2, TBi, TF4
RIDDY, S. PAtDDI--TBl2, TI5
REEVE, S.W.--TE2, WH9
RIEFUSS, B.--TG7, TC11
RE'JAMES P.--RC9, RCI9, RCll,
Fc.2
REUTER, 0.C.--W?14
RICE, J. K. -WH3, Presiding over
session TO
RICHARDSON, HUGH--1G13
77NSLAND, C. P.--VF4, VF5, WF7,
WFIO, W1ll, Rh10, RFl', RY13
RiITEY, C.L-I
RIVERA-GAINES, V. I.--T02
RIZZO, T. R,-PFC9, 'Cl0
ROBLES, ERIC !. J.--RB2, R83, R84,
115, FBll
RO7HRIG, N. A.-PAll, FA12
ROGASKI, C.A.--FC12
RONANINI, D.--WPI3
ROSBNNANI, L.--W112
ROSS, A. J.--TBIl
ROSS, R.--RG8s
ROSSLEIN, N.--TA6, TAB, TA10
ROTHMAN, 11.
S.--WF3, Presiding
over aespion EP
RUOFF, Rt.S.-A2
S
SADQVSKII, D,--TA12, TD5
SAGEAR, P,--FBIO
SAITO, S.--TG8
SALVADORI, P.--WG9
SANDERS, J.--WH7
SAYKALLY, R. J.-~,WH2
SCAPPINI, F.--FB7
SCHAEFER, J.--RA4
SCHWEIKHARD, L. C. --WB6
SCHWENDENAN, R. H.--MP4, MF5, MF6,
Presiding over session MP
SCOLES, G.--RC3, R04, RC5, R06
SCUSERIA, GUSTAVO E.--WB9
SEARS, T, .-R?4, 114, 116
SEIBERT, G.--WF9
SENENT, N.L.--RF14
SEVERANCE, DANIEL L.--WH4
SHAVITT, ISAIAH--102, RG3, 104,
RG5
SHEA, J.A.--FA12
SHEN, L.N.-MGXO, WE7
SHIN, U.--NF6
SIBET, B. L., III--TC7, TOE, TC9
SILBEY, R. J.--RA6
SIMARD, B.--TB13
SINISTA, L. N.--TAl
SIROTA, J.M.--WFl4
SIATRUD, D, D.--R~l0
SLANCER, T. C.--TG3
SLEEP TOM--TE4, T15
SLOTTERBACK, T. J.--TG4
SLUIS, IATHLEEN--WG5, WG6
SMEYBRS, Y. G.--RB7, RF14
SMITH, H. E.--WC7
SMITH, N.A.H.-WF, WF5, WF7,
WF10, W111, R110, R1l1
SMITH, PETER L.--TB7
SNAVELY, D.L.-Presiding over
session RC
SONG, Q.--NF4, MF5
SONG, X.--RC9, RCIf
SPANO, F.--RC2
SPENCER, M. N.--WF8
STAULBERO, B.A.--RG4
STARK, G.--TB7
STAiRS, C.--T09
STEINFELD, J1.
T.--FC6
STIPEINS, P. J.--TF'4, TF'5,
TF 6
371YRRT, DAVID .- WHW2
STOCKMAN, P. A.--MR9
STONE, STEPHEN r.--R12
STORK, V. D.--TP'I, TF'3
STROH, F.--MF3
STWALLEY, W, C.--TGl
SUCKLE!, A.--?F'8
-)UDHAKARAN, G. R.--FB8, Preuidiag
over sessi.ma RB
SUENRAM, Rt.
D.--NE6, M87, TE8,
TE9, TE116, TEll, EHl, RE5, R17,
RE8, FA9
SUB, M. H.--TG7
SUN, L. H.--MEl
SUN, WEIGUO-Ral
SUNI, I.--TE13
SUTTER, D.H.--NA3
SUZUKI, S.--MB9
SWIFT, PAUL--TEl
SZAFRANSKI, M.--ME2
T
TAINE, J.--WP12
TALEB-BENDIAB, A.--ME10, H~ll
TAN, S.--TB3
TAN, T. L.--RF8
TAN, X.-Q.--RG6
TARRAGO, G.-iVl
TEL"LINGRUISEN, J.--ME4, TG5
TENNYSON, J.--TA7
THOMAS, HICHAEL-TCll, TC12
THOMPSON, WARREN E.--.404
THORNE, A. P.--TB8
TODD, P.G.--RB6
TRAFTON, L. M.--WAS
TRETYAKOT, H. YU--RE5
TRUDEL, M.--VGX0
TSAI, B.P.--RB13
TSENG, SHAO-HUI--TEI
TSUCHIYA, S.--RC8
U
UANG, J.-Y.--W05, W06
UNPRIED, KENNETH G.--FB5
URBA4, S.--RAI
V
VALDERANA, 0. L.--TG1
VAN ZEE, R. J.--N012, NG13
VASSEROT, A. N.--RF't, RFhO
VNRDB .~A
VERGES, J.--TBll
VERVILOET, M,--T112, 715
VILLA, M.--RA7
VILLARREAL, J. R.--C3
WAITS, L. PD.--FC7
WALLACE, N. N.--RG9
WANG, B.--RA2
WANG, Z.--TF'3, RG!3
177
WATSON, J.K.G.--WA5
WATTS, ROBERT O.--TEl
WATTSON, R. B.--WP6
WEBER, M.--MF12
WILTNER, W., JR.--MG12, MG13
WESTERN, C. M.--TG4
WILLIAMSON, J. N.--TG11, P112,
F113, FB14
WINNIWISSER, B. P.--MF2, WF9,
TA2
WINNEWISSER, M.--MF2, M?3, WP9,
TA2
WITHEY, F. A.--WE7
WODTKB, A. M.--FC12
VU, MING--PB4
x
XlI, WRI--TG13
XU, L.-W.--TA8
Y
YAMADA, C.--FA4
YAMAMOTO, S.--TG8
YAKANOUCHI, K.--RC8
YAN, W.-B.--F13, P17
YANG, B. C.--WH8
YARON, DAYID-RA5, RA6
YOSHINO, K.--TB7, TB8
YU, G.-S.--WG1
YU, LIAN--TGll, P113, PB14
2
ZAGANO, C.--TC5
ZELLMIR, R. J.--RG5
ZEMKE, W. T.-T2
ZHANG, J.--PE10
ZHAO, Z. --T010
ZHAO, Z. Q.--PC5
ZHENG, X.--MB4, MRS, TG5
ZUILINSKI, B. I.--WA3
ZWART, H.-MR8
ZWIER, T. S.--WH4, WH5, 1116
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International Symposium On Molecular Spectros

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AD-A24 4 850

Under the Sponsorship of The Department of Physics

ThE OHIO STATE UNIVERSITY

(located between buildings

REPORT DOCUMENTATION' PAGE

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3. REPORT TYPE AND DATES COVERED

4. TITLE AND SUBTITLE

Forty-Sixth International Symposium on Molecular

7. PERFORMING ORGANIZATION NAME(S) AND ADORESS(ES)

Ohio State University

9. SPONSORING/MONITORING AGENCY NAME(S) AND ADDRESS(ES)

U. S. Army Research Office

AGENCY REPORT NUMBER

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12b. DISTRIBUTION CODE

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13. ABSTRACT (Maximum 200 words)

The symposium was held as scheduled.

Abstracts of tie papers were published by

14. SUBJECT TERMS

15. NUMBER OF PAGES

Molecular Spectroscopy, Symposium

18. SECURITY CLASSIFICATION

19. SECURITY CLASSIFICATION

20. LIMITATION OF ABSTRACT

MONDAY, JUNE 17, 1991 -- 8:45 A.M.

FRANK C. DE LUCIA, Department of Physics,

Chair After Intermission:

RACHAEL BARBOUR, BP Research, Cleveland, Ohio;

STRATOSPHERIC SPECTROSCOPY: UARS AND BEYOND ..................... 35 min.

MILLIMETER AND SUBMILLIMETER WAVE SPECTROSCOPY OF REACTIVE

HIGH RESOLUTION MICROWAVE FOURIER TRANSFORM AND STARK

CHEMISTRY AND SPECTROSCOPY AT MATERIALS INTERFACES:WHAT WE KNOW

MEMO TO THOSE CHAIRING SESSIONS

Room 1153, Physics Laboratory

MARK. D. MARSHALL, Amherst College, Amherst,

Chair Ater Intermission:

J. S. MUENTER, University of Rochester, Rochester, New York.

THE INFRARED SPECTRUM OF Ar-HCCH REVISITED ..................................... 15 min.(l:30)

THE DIPOLE MOMENTOFCO2-CO .................................................... 10 min.(1:47)

DISSOCIATION OF SMALL METHANOL CLUSTERS AFTER EXCITATION OF THE O-H

SPECTROSCOPY AND RELAXATION OF I2-Ar CLUSTERS: GEMINATE RECOMBINATION

SPECTROSCOPY AND PREDISSOCIATION DYNAMICS OF OH/D-Ne A2E ................... 15 min.(2:33)

ICROWAVE AND INFRARED SPECTRA OF C2H4--HCCH ................................... 15 min.(2:50)

OPTHOTHERMAL-DETECTED MICROWAVE-SIDEBAND C02-LASER SPECTROSCOPY OF NCH-NH 3 ..... 15 min.(3:20)

MICROWAVE AND SUBMILLIMETER SPECTROSCOPY OF Ar-NH 3 STATES CORRELATING WITH

MICROWAVE AND TUNABLE FAR-INFRARED LASER SPECTROSCOPY OF AMMONIA-WATER

THE MICROWAVE SPECTRUM OF BENZENEoSO 2 :

A NEARLY FREE INTERNAL ROTOR ...........

A. TALEB-BENDIAB, K. W. HILLIG, II, and R. L. KUCZKOWSI, Department

THE MICROWAVE SPECTRUM OF TOLUENES0 2 :

A LOW BARRIER INTERNAL ROTOR ........... 15 min.(4:28)

A. TALEB-BENDIAB, K. W. HILLIG, II, and R. L. KUCZKOWSKI, Department

VIBRATIONAL AND ROTATIONAL PROPENSITY RULES FOR THE VIBRATIONAL

ME13. PERTURBATIONS IN THE 311VIBRATIONAL SPECTRUM OF THE ACETYLENE-CARBON

TO ALL THOSE PRESENTING PAPERS:

Room 1009, Physics Laboratory