Conical intersections between the two lowest (1)A' potential energy surfaces of HCN, and the role of three-body effects

被引：7

作者：

Varandas, AJC

Voronin, AI

Jimeno, P

机构：

[1] Departamento de Química, Universidade de Coimbra

来源：

JOURNAL OF CHEMICAL PHYSICS | 1997年 / 107卷 / 23期

关键词：

D O I：

10.1063/1.474159

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：

We report detailed evidence on the crossing and avoided crossing between the (X) over tilde(1)A' and 2(1)A' potential energy surfaces of HCN from ab initio full valence complete active space calculations. The role of three-body effects on explaining the crossing seam and the implications of the latter on reaction dynamics are also briefly discussed. (C) 1997 American Institute of Physics. [S0021-9606(97)00446-7].

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页码：10014 / 10028

页数：15

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