A. Sketch the potential energy surfaces of HF in the ground state and excited state assuming that the dimensionless displacement is D = 3. Label D on the sketch.
B. Calculate the “stick spectrum” of the HF HOMO à LUMO transition assuming the T = 0 K approximation and that the vibrational mode is a Franck-Condon active mode. Make a table shows the individual bands.
n’ |
FC factor |
Plugged-in value |
numerical value |
0’ |
|
|
|
1’ |
|
|
|
2’ |
|
|
|
3’ |
|
|
|
4’ |
|
|
|
5’ |
|
|
|
6’ |
|
|
|