Vibronic Coupling in Naphthalene Anion: Vibronic Coupling Density Analysis for Totally Symmetric Vibrational Modes
- 1 January 2008
- journal article
- Published by American Chemical Society (ACS) in The Journal of Physical Chemistry A
- Vol. 112 (4), 758-767
- https://doi.org/10.1021/jp076962a
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.Keywords
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