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Symmetry and Molecular Spectroscopy: Lecture No. 3 Group Theory: Point Groups

This document discusses molecular point groups and symmetry operations. It begins by defining a point group as a complete set of symmetry operations that form a group. It then covers the main point groups classified by their symmetry elements, including those with one symmetry element, one high-order axis, two or more symmetry elements, and infinite order or multiple high-order axes. It also discusses how symmetry operations can be arranged into classes and provides a systematic procedure for assigning the point group of a molecular system.

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78 views8 pages

Symmetry and Molecular Spectroscopy: Lecture No. 3 Group Theory: Point Groups

This document discusses molecular point groups and symmetry operations. It begins by defining a point group as a complete set of symmetry operations that form a group. It then covers the main point groups classified by their symmetry elements, including those with one symmetry element, one high-order axis, two or more symmetry elements, and infinite order or multiple high-order axes. It also discusses how symmetry operations can be arranged into classes and provides a systematic procedure for assigning the point group of a molecular system.

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mrio2
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© © All Rights Reserved
We take content rights seriously. If you suspect this is your content, claim it here.
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PG510

Symmetry and Molecular Spectroscopy


Lecture no. 3 Group Theory: Point Groups Giuseppe Pileio
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Learning Outcomes By the end of this lecture you will be able to: !! Understand the concepts of Point Group !! Classify all the possible point group from symmetry elements !! Understand the concept of classes of symmetry operations and the tricks to arrange them in classes !! Find molecular point groups by a simple but systematic procedure
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Symmetry Point Group What is a Symmetry Point Group? It is a complete set of symmetry operations where complete means that every product between operations is still a member of the group Does a complete set of symmetry operations form a group? ! Rule 1 is satisfied by the meaning of complete ! Rule 2 is satisfied with the operation E as identity ! Rule 3 is satisfied since product is associative ! Rule 4 is satisfied since it is always possible to find an operation with does the opposite (inverse): !!=E; ii=E; CnmCnn-m=E; SnmSnn-m=E (n even, m even or odd) Snm = Cnm (n odd, m even); Snm = Cnm! *Cnn-m! (n,m odd)

Point Groups

one high-order axes

Asymmetry
A.! No symmetry operations but E h=1 C1

One symmetry element


B.! Symmetry element: plane Symmetry operations: E, !" h=2 Cs

(cyclic)

C.! Symmetry element: inversion point Symmetry operations: E, i h=2 Ci (cyclic)


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D.! Symmetry element: proper axis, Cn Symmetry operations: E, Cn, Cn2, , Cnn-1" h=n Cn (cyclic) E.! Symmetry element: improper axis, Sn (n even) Symmetry operations: E, Sn, Cn/2, Sn3, , Snn-1 h=n Sn

F.! Symmetry element: improper axis, Sn (n odd) Symmetry operations: E, Sn, , Snn-1, !h, Cn, , Cnn-1 h=2n Cnh

Two or more symmetry elements


G.! Symmetry elements: Cn + perpendicular C2 Symmetry operations: E, Cn, , Cnn-1, n C2 h=2n Dn H.! Symmetry elements: Cn + !h Symmetry operations: E, Cn, , Cnn-1, !h, Sn, , Snn-1 h=2n Cnh I.! Symmetry elements: Cn + !v Symmetry operations: E, Cn, , Cnn-1, n !v (n even) E, Cn, , Cnn-1, n/2 !v, n/2 !d (n odd) h=2n Cnv

J.! Symmetry elements: Cn + perpendicular C2 + !h Symmetry operations: E, Cn, ,Cnn-1, nC2, !h, n!v, Sn, , Snn-1 h=4n Dnh

K.! Symmetry elements: Cn + perpendicular C2 + !d Symmetry operations: E, Cn, ,Cnn-1, nC2, n!d, S2n, , S2n2n-1 h=4n Dnd

Infinite order axes Linear Molecules

Two equivalent halves A-A or A-X-A

Two different halves A-B or A-X-B

L. elements: C!+ !h + C2(perp) operations: E, C!, ,C!!-1, !C2, !h, !!v, Sn, , Sn!-1 h=! D!h

M. elements: C!+ !v operations: E, C!,,C!!-1, !!v h=! C!v

More than one high-order axes Platonic Solids or Regular Polyhedra

Td Th T

Oh O

Ih I
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N. elements: 3S4, 4 C3, 6!d" operations: E, 8C3, 3C2, 6S4, 6!d h=24 Td O. elements: 3S4, 4 C3" operations: E, 8C3, 3C2 h=12 T

P. elements: 3S4, 4 C3, 3!h" operations: E, 8C3, 3C2, 9S4, 3!h h=24 Th
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Q. elements: 3S4, 3 C4, 4 S6 " operations: E, 8C3, 6C4, 9C2, 6S4, 8S6, i, 6!d, 3!h h=48 Oh R. elements: 3S4, 3 C4, 4 S6 " operations: E, 8C3, 6C4, 9C2 " h=24 S. elements: 6S10, 10 S6, 6 C5 " operations: E, 24C5, 20C3, 15C2, 24S10, 20S6, i, 15! h=120 Ih I O

T. elements: 6S10, 10 S6, 6 C5 " operations: E, 24C5, 20C3, 15C2 " h=60

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Classes of symmetry operations

Group theory: a set of group element (symmetry operations in the point group case) that are conjugate to one another form a class
Operational: A set of equivalent operations can be arranged in a class

A and B are called equivalent operations if they can be inter-converted by a third operation, C.

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Symmetry operations and classes: i)! Inversions: only one is possible in a molecule and it always occurs in a class by itself

ii)! Reflections: !h is always in a class by itself. A set of n dihedral planes in the same class is indicated by n !d. The same for n !v if they are all in the same class otherwise the notation n !v, m !v etc is used iii)! Proper Rotations: if the group is cyclic they are all in separate classes otherwise Cnm will fall in the same class with Cnn-m iv)! Improper Rotations: Snm will fall in the same class with Snn-m 13

Systematic Classification
start
Special Groups a)!Linear molecule: C!v, D!h b)!Multiple high order axes: T,Th,Td,O,Oh,I,Ih c)!No rotation at all: C1,Cs,Ci d)!Only Sn (n even): S4,S6,S8 Y

Cn + nC2 perp.

Cnh

!h
N

!h
N N N

Dnh

Cnv

n !v

Cn

Dn

n !d

Dnd
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What did we learn in this lecture? ! The concept of point group and its link with group theory ! How various combinations of symmetry elements (and operations) generate all the possible molecular point groups ! How to arrange operation in classes ! A systematic procedure to assign the point group to any molecular system

Pictures from: http://csi.chemie.tu-darmstadt.de/ak/immel/tutorials/symmetry/index7.html

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