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Franck-Condon factors for polyatomic molecules

Johannes Weber
Organization: Universitat zu Koln
Department: Institut fur Theorestische Chemie
Georg Hohlneicher
Organization: Universitat zu Koln
Department: Institut fur Physikalishe Chemie
Journal / Anthology

Molecular Physics
Year: 2003
Volume: 101
Issue: 13
Page range: 2125-2144

The method of Sharp and Rosenstock for the calculation of Franck-Condon factors (J. chem. Phys. 41, 3453 (1964)) is revised. A few errors in the original contribution and in several subsequent papers are corrected. Explicit formulae for 141 FC factors including overtones up to the 11th order and hot bands are derived with the aid of a computer algebra system (Mathematica). As an example for an application of the newly derived FC factors, the fluorescence spectrum of acetylene is calculated within the Herzberg-Teller formalism.

*Science > Chemistry
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FC-factors_for_polyatomic_molecules.nb (19.2 KB) - Mathematica Notebook [for Mathematica 5.0]