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A different approach for calculating Franck–Condon factors including anharmonicity

J. Chem. Phys. 120, 813 (2004); doi:10.1063/1.1630566

Issue Date: 8 January 2004

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Josep M. Luis
Department of Chemistry and Biochemistry, University of California, Santa Barbara, California 93106
Department of Chemistry, University of Ottawa, Ottawa, Canada K1N 6N5

David M. Bishop
Department of Chemistry, University of Ottawa, Ottawa, Canada K1N 6N5

Bernard Kirtman
Department of Chemistry and Biochemistry, University of California, Santa Barbara, California 93106
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. ©2004 American Institute of Physics.
History: Received 6 August 2003; accepted 9 October 2003
Permalink: http://link.aip.org/link/?JCPSA6/120/813/1
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KEYWORDS and PACS

Keywords
PACS
  • 33.70.Ca
    Molecular oscillator and band strengths, lifetimes, transition moments, and Franck–Condon factors
  • 33.20.Tp
    Vibrational analysis (molecular spectra)
  • YEAR: 2004

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0021-9606 (print)   1089-7690 (online)
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