Molecule Types Vibrational Structure Vibrational Energy Levels and Franck-Condon Factors | <Prev Next> |
Add one one these items for every extra term required in the
Hamiltonian.
Value | Size of perturbation. |
Exponent | Exponent for Gaussian type perturbation |
x |
Simple
diagonal matrix elements with value: (v1+d1/2)n1(v2+d2/2)n2...
For example to add a conventional x12
term set Op =
x, v1 = 1, v2 = 1. |
q
|
Product of normal mode operators: q1n1q2n2...
n1, n2 should
all be >= 0 |
qSigned | Product of normal mode
operators: q1n1q2n2...
with the additional selection rule that:Δv1 = n1, Δv2
= n2,
...
orΔv1 = -n1, Δv2
= -n2,
...
In this case the signs of n1,
n2...
are important. |
Gaussian | Matrix element of exp(-bqi2)
where b is the Exponent parameter
above for the mode with non zero ni. More than one ni can be
set non-zero, though this is probably not useful. |