Conical intersections in the H2CN molecule induced by the distortion from its Renner-Teller arrangement

被引：3

作者：

Csehi, A. ^{[2
]}

Halasz, G. J. ^{[2
]}

Vibok, A. ^{[1
]}

机构：

[1] Univ Debrecen, Dept Theoret Phys, H-4010 Debrecen, Hungary

[2] Univ Debrecen, Dept Informat Technol, H-4010 Debrecen, Hungary

来源：

CHEMICAL PHYSICS LETTERS | 2012年 / 533卷

关键词：

NONADIABATIC COUPLING TERMS; BORN-OPPENHEIMER; ISOMERIZATION; DYNAMICS;

D O I：

10.1016/j.cplett.2012.03.018

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：

Conical intersections (CIs) play a key role in nonadiabatic events. It was revealed, that the Renner effect in polyatomics is accompanied by symmetry-allowed CIs. Numerical and analytical results have demonstrated that two aligned CIs are formed in the molecular plane of the slightly bent C2H2+ molecule. To some extent different results were obtained for the H2CN molecule. In order to fully and satisfactorily clarify this problem we calculated for the first time the Berry (topological) phase in this molecule for a single CI. (C) 2012 Elsevier B. V. All rights reserved.

引用

页码：10 / 14

页数：5

共 10 条

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