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Efficient calculation of Franck–Condon factors and vibronic couplings in polyatomics
Author(s) -
Toniolo A.,
Persico M.
Publication year - 2001
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.1057
Subject(s) - intersystem crossing , vibronic spectroscopy , harmonic oscillator , internal conversion , vibronic coupling , franck–condon principle , wave function , chemistry , space (punctuation) , atomic physics , physics , computational chemistry , quantum mechanics , excited state , computer science , spectral line , operating system , singlet state
We present a technique for the calculation of Franck–Condon factors and other integrals between vibronic wave functions belonging to different electronic states. The technique is well suited for the determination of the nonadiabatic or spin‐orbit couplings related to radiationless decays in polyatomics. Rigorous or approximate partitions of the internal coordinate space are exploited to achieve better efficiency and/or to go beyond the harmonic approximation. The technique is tested by computing the Internal Conversion and InterSystem Crossing rates of (CH 3 ) 3 CNO in its 1 ( n →π*) state. © 2001 John Wiley & Sons, Inc. J Comput Chem 22: 968–975, 2001