Does ozone have a barrier to dissociation and recombination?

被引：42

作者：

Hernández-Lamoneda, R

Salazar, MR

Pack, RT

机构：

[1] Univ Autonoma Estado Morelos, Ctr Invest Quim, Cuernavaca 62210, Morelos, Mexico

[2] Union Univ, Dept Chem, Jackson, TN 38305 USA

[3] Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA

来源：

CHEMICAL PHYSICS LETTERS | 2002年 / 355卷 / 5-6期

关键词：

D O I：

10.1016/S0009-2614(02)00276-2

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：

The barrier associated with the dissociation and recombination of ozone has been calculated using highly correlated ab initio methods, Our calculations show that. for fixed equilibrium values of the bending angle and one bond distance. there is a very small barrier. 100 cm(-1). as opposed to much larger values previously reported. When the saddle point geometry is optimized, the reaction path still contains a barrier but the top of the barrier lies below the dissociation limit. (C) 2002 Elsevier Science B.V. All rights reserved.

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页码：478 / 482

页数：5

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