Pseudo-Jahn-Teller effect as the origin of the exalted frequency of the b2u Kekule mode in the 11B2u excited state of benzene

被引：23

作者：

Blancafort, Lluis ^{[1
]}

Sola, Miquel

机构：

[1] Univ Girona, Inst Quim Computac, E-17071 Girona, Catalonia, Spain

[2] Univ Girona, Dept Quim, E-17071 Girona, Catalonia, Spain

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2006年 / 110卷 / 39期

关键词：

D O I：

10.1021/jp064885y

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：

In this paper we show that a pseudo-Jahn-Teller (PJT) coupling between the (1)A(1g) ground state and the B-1(2u) excited states along the Kekule mode of b(2u) symmetry is responsible for the surprisingly low frequency of this mode in the ground state and its remarkable upward shift of 261 cm(-1) upon excitation to the first B-1(2u) excited state.

引用

页码：11219 / 11222

页数：4

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