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NCHE312 Assignment 1, 2023

This document provides instructions for Assignment 1, which requires students to: 1. Reproduce Example 11C.2 three times by plotting Birge-Sponer graphs using data from three Excel sheets. 2. Derive equations to determine the dissociation energy (DDoo ), fundamental wavenumber (νν̅), and unharmonicity constant (xee) from each graph by plotting the Gibbs free energy (ΔGG̅) against vibration number (υ). 3. Draft diagrams showing how each plot affects the calculation of DDoo - whether it is correctly determined, overcompensated, or undercompensated. 4. Compare results from the three equations, discuss

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154 views2 pages

NCHE312 Assignment 1, 2023

This document provides instructions for Assignment 1, which requires students to: 1. Reproduce Example 11C.2 three times by plotting Birge-Sponer graphs using data from three Excel sheets. 2. Derive equations to determine the dissociation energy (DDoo ), fundamental wavenumber (νν̅), and unharmonicity constant (xee) from each graph by plotting the Gibbs free energy (ΔGG̅) against vibration number (υ). 3. Draft diagrams showing how each plot affects the calculation of DDoo - whether it is correctly determined, overcompensated, or undercompensated. 4. Compare results from the three equations, discuss

Uploaded by

Charmaine Moyo
Copyright
© © All Rights Reserved
We take content rights seriously. If you suspect this is your content, claim it here.
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Download as PDF, TXT or read online on Scribd
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Assignment 1 (NCHE312, 2023)

For Assignment 1 you need to repeat/reproduce Example 11C.2 (12D.2, Atkins 10th Edition) three times by
plotting three (slightly) different graphs, i.e. Birge-Sponer plots. You are provided with an Excel spreadsheet
that includes three sheets (at the bottom); these sheets are named υ, υ + ½, and υ + 1 respectively. For each
sheet/graph you need to determine (i) the real dissociation energy (𝐷𝐷𝑜𝑜 ) of 𝐻𝐻2+ , in kJ.mol-1, (ii) the fundamental
wavenumber (𝜈𝜈̅ ) i n c m-1, a nd ( iii) t he u nharmonicity c onstant, 𝑥𝑥𝑒𝑒 (sh ow you r ans wers, detailed/full
calculations/formulas as text, etc. on each Excel sheet).

1. In Example 11C.2 Δ𝐺𝐺̅ /𝑐𝑐𝑚𝑚−1 is plotted against υ + ½, which shows the linear relationship (a straight line)
between Δ𝐺𝐺̅ and υ + ½. This means that the equation for the straight line, y = m.x + c, is such that y =
Δ𝐺𝐺̅ and x = υ + ½. Employing the equation (11C.8; 12D.12 Atkins 10th Edition) for the vibration term,
𝐺𝐺̅ (𝜐𝜐), you need to derive an appropriate equation for Δ𝐺𝐺̅ , starting at 𝐺𝐺̅ (𝜐𝜐 + 1) − 𝐺𝐺̅ (𝜐𝜐). For this sheet
(the second sheet) you need to determine, from the graph, 𝐷𝐷𝑜𝑜 , 𝜈𝜈̅ , and 𝑥𝑥𝑒𝑒 . (Show your derivation as text
on this sheet, together with your calculations and answers)
2. For the first sheet/graph you need to derive another equation for Δ𝐺𝐺̅ /𝑐𝑐𝑚𝑚−1 , again a linear relationship,
such that y = Δ𝐺𝐺̅ and x = υ. Again, from the graph determine 𝐷𝐷𝑜𝑜 , 𝜈𝜈̅ , and 𝑥𝑥𝑒𝑒 . (Show your derivation as
text on this sheet, together with your calculations and answers)
3. For the third sheet/graph you need to derive an additional equation for Δ𝐺𝐺̅ /𝑐𝑐𝑚𝑚−1 , again a linear
relationship, such that y = Δ𝐺𝐺̅ and x = υ + 1. Again, from the graph determine 𝐷𝐷𝑜𝑜 , 𝜈𝜈̅ , and 𝑥𝑥𝑒𝑒 . (Show your
derivation as text on this sheet, together with your calculations and answers)

Note: (1) the unharmonicity constant, 𝑥𝑥𝑒𝑒 , can be determined from the graph and there is no need to
use 𝐷𝐷𝑒𝑒 for the determination of 𝑥𝑥𝑒𝑒 , and
(2) the derivation(s) is the same for each, ending up with the appropriate equation is just a
matter of reworking the final equation.

You are also provided with an article that discusses the Birge-Sponer plot in more detail. Please study this
article for additional background on the topic as it will assist you in the successful completion of this
assignment. Please note that the article uses different symbols for the different quantities. You will obviously
not need all the information provided in the article; focus on what is asked of you and consult the article (if
needed).

In line with the article, you will see (on the second Excel sheet) that I provided you with a schematic of the
plot of Δ𝐺𝐺̅ against υ + ½ to show what the effect of the plot is on the determination of the area under the
plot. You are furthermore tasked with drafting similar diagrams for sheets 1 and 3 to show what the effect
of each plot is on the calculation of the dissociation energy (𝑫𝑫𝒐𝒐 ), i.e. you need to show (for each plot)
whether or not 𝑫𝑫𝒐𝒐 is (a) correctly determined, (b) overcompensated, or (c) undercompensated.

In summary:

 three equations are to be derived and plotted, Δ𝐺𝐺̅ against υ, Δ𝐺𝐺̅ against υ + ½, and Δ𝐺𝐺̅ against
υ + 1 (show your derivations, for each, in Excel as text),
 for each equation/plot determine (i) the real dissociation energy (𝐷𝐷𝑜𝑜 ) of 𝐻𝐻2+ , in kJ.mol-1, (ii) the
fundamental wavenumber (𝜈𝜈̅ ) in cm-1, and (iii) the unharmonicity constant, 𝑥𝑥𝑒𝑒 ,
 compare your results for the three equations/plots and discuss how/why the results differ and/or
how/why they do not differ, and
 motivate which equation/plot is the most accurate for the determination of 𝐷𝐷𝑜𝑜 , in other words show and
discuss/motivate, for each plot, whether or not 𝐷𝐷𝑜𝑜 is (a) correctly determined, (b) overcompensated, or
(c) undercompensated.
Lastly,

a. show all calculations and derivations to allow me to follow your arguments and thinking,
b. name your Excel sheet as “surname_12345678_assign_1.xls” (with 12345678 being your student
number), and
c. submit your assignment in your own Drop Box folder on eFundi.

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