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 is experimental data and other theoretical calculations ​
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