화학공학소재연구정보센터
Journal of Chemical Physics, Vol.120, No.2, 813-822, 2004
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. (C) 2004 American Institute of Physics.