A different approach for calculating Franck-Condon factors including anharmonicity.
An efficient new procedure for calculating Franck-Condon factors, based on the direct solution of an appropriate set of simultaneous equations, is presented. Both Duschinsky rotations and anharmonicity are included, the latter by means of second-order perturbation theory. The critical truncation of basis set is accomplished by a build-up procedure that simultaneously removes negligible vibrational states. A successful test is carried out on ClO2 for which there are experimental data and other theoretical calculations.
Luis
Josep M
JM
Department of Chemistry and Biochemistry, University of California, Santa Barbara, California 93106, USA.
Bishop
David M
DM
Kirtman
Bernard
B