Elizabeth 2019-10-30

C3 – Computational Simulation of Rotational Spectra

Elizabeth Emmanuel & Toyosi Ajibowu

November 5Th, 2019
CHEM 2500H – F05
Kashif Choudhry
Elizabeth 2019-10-30

EXERICSE C3: Rotational Spectroscopy

Results
12C16O

1. 𝑣̃ = 2[Bn](J+1)
𝑣̃ = x-axis
J + 1 = y-axis
Bn = slope÷ 2
m = 0.2601
Bn = 0.2601cm-1 ÷ 2
Bn = 0.13005 cm-1

Bn = Be – (n + ½ )e
n=0
Bn = 0.13005 cm-1
e = 0.01748 cm-1
0.13005 cm-1 = Be – (0+ ½ ) 0.01748 cm-1
Be = 0.13879 cm-1
Compare to the textbook, they are not the same values. In the textbook the value was over
1 but our final result is not over 1.
2. Bn = Be – (n + ½ )e
n=5
Bn = 0.13005 cm-1
e = 0.01748 cm-1
0.13005 cm-1 = Be – (5+ ½ ) 0.01748 cm-1
Be = 0.22619 cm-1

3. 1H19F 1H35Cl 1H79Br 1H127I12C16O

Elizabeth 2019-10-30

4. Figure 1: A line graph of Jmax (T) versus  T for a range of temp

Jmax (T) T between 100k and 1000k. The slope from the equation was
used to compare equation 5
5 100 k = 10.00
7 200 k = 14.14 Jmax (T) vs  T
8 300 k = 17.32 16
9 400 k = 20.00 14 y = 0.4134x + 0.9126
10 500 k = 22.36 12
R² = 0.9948

600 k = 24.49

Jmax (T)
11 10
12 700 k = 26.46
8
13 800 k = 28.28
6
13 900 k = 30.00
4
14 1000 k = 31.62 5.00 10.00 15.00 20.00 25.00 30.00 35.00
T
4IkT
Jmax = ½ [√ -1]
h2
1 2 1
Jmax = 2 *h √𝐼𝑘√𝑇 − 2
√𝐼𝑘
Jmax = √𝑇 –½
ℎ
√𝐼𝑘
ℎ

I = µr2
12C16O

12∗16
µ = 12+16 = 6.857 Amu = 1.139 x 10-26kg
µ = 1.139 x 10-26kg
r = 1.43 pm = 1.43 x 10-10m
I = (1.139 x 10-26kg) (1.43 x 10-10m)2
I = 2.329 x 10-46 kg•m2
ℎ
h = 2𝜋
6.626076 x 10-34 Js
h= = 1.0546 x 10-34J•s
2(3.14)
√𝐼𝑘 √(2.329 x 10−46 kg•m) ∗(1.38066 x 10−23 J K −1 )
=
ℎ 1.0546 x 10−34 𝐽•s
= 0.5377
Equation 5 = 0.5377
Slope = 0.4134

Well it looks like equation 5 didn’t agree to the actual data, one main reason why it might not
have agreed. The experiment was a stimulation, so it wasn’t done in lab, it is someone’s else
results. It wasn’t experimented in lab, it was done by someone’s else so we might not get the
final results we were looking for.
Elizabeth 2019-10-30

Reference
- Science department. “C3 – Computational Simulation of Rotational Spectra.” Trent
university. Lab manual.