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.
Department of Chemistry and Biochemistry, University of California, Santa Barbara, California 93106, USA.
Josep M
JM
Luis
David M
DM
Bishop
Bernard
B
Kirtman