Perturbative calculation of Franck-Condon integrals: new hints for a rational implementation

The Journal of Chemical Physics
Raffaele Borrelli, Andrea Peluso

Abstract

Perturbative approaches to the mode mixing effects in the calculation of Franck-Condon integrals are analyzed and discussed. The zero order multidimensional Franck-Condon integrals are factorized into products of one-dimensional ones, so that recurrence relations can be used without need of storing a huge number of data. Calculations on model systems show that at the second order of perturbation, the method gives results in very good agreement with the exact ones, even in the case of significantly large Duschinsky effect. The accuracy of the results can be substantially improved by grouping together all those modes which are strongly mixed with each other, usually a few ones, for which Franck-Condon integrals can be computed exactly, and using the perturbative approach for treating the smaller mixing between all the other modes.

References

May 18, 1999·Journal of Molecular Spectroscopy·R IslampourS H Lin
Jul 23, 2005·The Journal of Chemical Physics·Marc Dierksen, Stefan Grimme
Aug 11, 2005·Physical Review Letters·Jens Koch, Felix von Oppen
Nov 10, 2006·The Journal of Chemical Physics·Philip M JohnsonTrevor J Sears
Mar 9, 2007·The Journal of Chemical Physics·Fabrizio SantoroVincenzo Barone
May 1, 2007·Journal of Chemical Theory and Computation·Raffaele BorrelliAndrea Peluso

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Citations

Sep 15, 2011·The Journal of Chemical Physics·Van Tan Tran, Marc F A Hendrickx
Mar 25, 2014·The Journal of Chemical Physics·Mihajlo EtinskiChristel M Marian
Mar 22, 2012·Physical Chemistry Chemical Physics : PCCP·Aurélien de la LandeDennis R Salahub
Jan 25, 2011·Physical Chemistry Chemical Physics : PCCP·Raffaele Borrelli, Andrea Peluso
May 14, 2021·The Journal of Physical Chemistry. B·Raffaele Borrelli, Sergey Dolgov

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