Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 120, Issue 2, Pages 813-822Publisher
AMER INST PHYSICS
DOI: 10.1063/1.1630566
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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. (C) 2004 American Institute of Physics.
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