Physical Chemistry 3: — Chemical Kinetics — - Christian-Albrechts ...

5.4 Advanced collision theory 138
6. Potential energy surfaces for chemical reactions
6.1 Diatomic molecules
I
Morse potential (anharmonic oscillator):
() = [1 − exp (− ( − ))] 2 (6.1)
I
Vibrational states of a harmonic oscillator:
µ
= ~ + 1 µ
= + 1
2
2
(6.2)
I
Vibrational states of an anharmonic oscillator:
µ
= ~ + 1 µ
− ~ + 1 2
+ (6.3)
2
2
I Dissociation energies D and D 0 :
= 0 + 1 2 ~ − 1 4 ~ + (6.4)
I
Figure 6.1: Potential energy curve of diatomic molecules.