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

被引：71

作者：

Sato, Tohru ^{[1
,2
]}

Tokunaga, Ken ^{[2
]}

Tanaka, Kazuyoshi ^{[2
,3
]}

机构：

[1] Kyoto Univ, Fukui Inst Fundamental Chem, Sakyo Ku, Kyoto 6068103, Japan

[2] Kyoto Univ, Grad Sch Engn, Dept Mol Engn, Nishikyo Ku, Kyoto 6158510, Japan

[3] JST CREST, Core Res Evolut Sci & Technol, Tokyo, Japan

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2008年 / 112卷 / 04期

关键词：

D O I：

10.1021/jp076962a

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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.

引用

页码：758 / 767

页数：10

共 42 条

[1] VIBRONIC SPECTRA OF NAPHTHALENE AND NAPHTHALENE-D8 CATIONS IN SOLID ARGON [J].