Vibronic coupling in electronic transitions with significant Duschinsky effect

Conceptual and mathematical difficulties arise in the study of transitions between vibronic states belonging to crossing Born‐Oppenheimer hypersurfaces with significantly different positions and shapes of the minimum‐energy nuclear configurations (Duschinsky effect). This article presents an analyti...

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Bibliographic Details
Published inInternational journal of quantum chemistry Vol. 63; no. 1; pp. 233 - 244
Main Authors Peluso, Andrea, Santoro, Fabrizio, Del Re, Giuseppe
Format Journal Article
LanguageEnglish
Published New York John Wiley & Sons, Inc 1997
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Summary:Conceptual and mathematical difficulties arise in the study of transitions between vibronic states belonging to crossing Born‐Oppenheimer hypersurfaces with significantly different positions and shapes of the minimum‐energy nuclear configurations (Duschinsky effect). This article presents an analytic procedure for the evaluation of the pertinent coupling integrals, adopting a normal coordinate reference system for the internal nuclear motion and harmonic approximation. The Duschinsky effect is properly considered. The procedure was applied to the dynamics of electron transfer in neutral mixed valence monoradicals, using the diabatic representation. © 1997 John Wiley & Sons, Inc. Int J Quant Chem 63: 233–244, 1997
Bibliography:Italian National Council of Research (CNR)
ArticleID:QUA25
ark:/67375/WNG-XK0N70QD-1
istex:FA1E0F156328F6981068F8F667015E6F58946A13
Italian Ministry of Universities (MURST)
ISSN:0020-7608
1097-461X
DOI:10.1002/(SICI)1097-461X(1997)63:1<233::AID-QUA25>3.0.CO;2-B