A variational approach for calculating Franck-Condon factors including mode-mode anharmonic coupling.
We have implemented our new procedure for computing Franck-Condon factors utilizing vibrational configuration interaction based on a vibrational self-consistent field reference. Both Duschinsky rotations and anharmonic three-mode coupling are taken into account. Simulations of the first ionization band of ClO(2) and C(4)H(4)O (furan) using up to quadruple excitations in treating anharmonicity are reported and analyzed. A developer version of the MIDASCPP code was employed to obtain the required anharmonic vibrational integrals and transition frequencies.
Luis
Josep M
JM
Institute of Computational Chemistry, University of Girona, Campus de Montilivi, Girona, 17071 Catalonia, Spain. josepm.luis@udg.es
Kirtman
Bernard
B
Christiansen
Ove
O