Theoretical 3D study of transition state resonances for the H+H-2 reaction using two coupled diabatic potential energy surfaces

被引：31

作者：

Varandas, AJC

Yu, HG

机构：

[1] Departamento de Química, Universidade de Coimbra

来源：

CHEMICAL PHYSICS LETTERS | 1996年 / 259卷 / 3-4期

关键词：

D O I：

10.1016/0009-2614(96)00754-3

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：

A 3D time-dependent wavepacket propagation method has been used to study the transition state resonances on the two coupled diabatic states of the H-3 DMBE potential energy surface. We report 14 zero-bend resonances which are found to be in good agreement with the corresponding results calculated using only the lowest adiabatic sheet of the DMBE potential energy surface.

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页码：336 / 341

页数：6

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