Reduced vibronic coupling density and its application to bis(ethylenedithio)tetrathiafulvalene (BEDT-TTF)

被引：9

作者：

Shizu, Katsuyuki ^{[1
]}

Sato, Tohru ^{[1
,2
]}

Tanaka, Kazuyoshi ^{[1
]}

机构：

[1] Kyoto Univ, Dept Mol Engn, Grad Sch Engn, Kyoto 6158510, Japan

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

来源：

CHEMICAL PHYSICS LETTERS | 2010年 / 491卷 / 1-3期

基金：

日本学术振兴会;

关键词：

Numerical calculations were performed partly at the Supercomputer Laboratory of Kyoto University and Research Center for Computational Science; Okazaki; Japan. This work was supported by a Grant-in-Aid for Scientific Research (C) (20550163); Priority Areas ‘Molecular theory for real systems’ (20038028) from the Japan Society for the Promotion of Science ([!text type='JS']JS[!/text]PS). This work was also supported in part by the Global COE Program ‘International Center for Integrated Research and Advanced Education in Materials Science’ (No. B-09) of the Ministry of Education; Culture; Sports; Science and Technology (MEXT) of Japan; administered by [!text type='JS']JS[!/text]PS;

D O I：

10.1016/j.cplett.2010.03.063

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：

Reduced vibronic coupling density (RVCD) and reduced atomic vibronic coupling density (RAVCD) are introduced in order to discuss the origin of vibronic (electron-vibration) couplings in a molecule. As an example, the RVCDs and RAVCDs of bis(ethylenedithio)tetrathiafulvalene (BEDT-TTF) cation are presented. The strongest vibronic coupling of the C=C stretching mode originates from large electron-density difference on the C=C bond. (C) 2010 Elsevier B.V. All rights reserved.

引用

页码：65 / 71

页数：7

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