Vibronic coupling in naphthalene anion: vibronic coupling density analysis for totally symmetric vibrational modes

The Journal of Physical Chemistry. a
Tohru SatoKazuyoshi Tanaka

Abstract

Vibronic coupling, or electron-phonon coupling, of naphthalene is calculated. A method of vibronic coupling density analysis, which has been proposed for the vibronic coupling of the Jahn-Teller active modes in a Jahn-Teller molecule, is extended for totally symmetric vibrational modes of a molecule including a non-Jahn-Teller molecule. Contrary to non-totally-symmetric modes, orbital relaxation upon a charge transfer plays a crucial role in the vibronic coupling calculation for the totally symmetric modes. The method is applied for the ground state of the naphthalene anion to compare with that of the benzene anion. The relationship between the vibronic coupling density and a nuclear Fukui function is also discussed.

References

Jul 28, 2004·Chemical Communications : Chem Comm·Demetrio A da Silva FilhoJean-Luc Brédas
Jul 13, 2006·The Journal of Physical Chemistry. a·Shaoxin Feng, Tonglei Li

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Citations

May 16, 2012·The Journal of Chemical Physics·Naoya IwaharaKazuyoshi Tanaka
Jun 2, 2014·The Journal of Chemical Physics·Ming-Kai HsiaoHui-Lung Chen
Feb 24, 2011·Journal of Molecular Graphics & Modelling·Valter H C SilvaAdemir J Camargo
Jul 27, 2010·Journal of Molecular Graphics & Modelling·V H C SilvaA J Camargo
Jun 11, 2014·Physical Chemistry Chemical Physics : PCCP·Motoyuki UejimaJong-Wook Park
Mar 13, 2010·The Journal of Physical Chemistry. a·Ruei-Ching JianHui-Lung Chen
Feb 14, 2012·The Journal of Physical Chemistry. a·Hui-Lung ChenYu-Huan Lu
Aug 31, 2012·The Journal of Physical Chemistry. a·Yasuhiro ShigemitsuYoshinori Tominaga
Jan 22, 2011·The Journal of Physical Chemistry. a·Hui-Lung Chen, Wan-Chun Chao

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