Ab initio theoretical calculation and potential energy surface for ground-state HO3

被引：69

作者：

Yu, HG ^{[1
]}

Varandas, AJC ^{[1
]}

机构：

[1] Univ Coimbra, Dept Quim, P-3004535 Coimbra, Portugal

来源：

CHEMICAL PHYSICS LETTERS | 2001年 / 334卷 / 1-3期

关键词：

D O I：

10.1016/S0009-2614(00)01432-9

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 potential energy surface for the HO3 --> HO + O-2 reaction has been studied using the QCISD(T)/CBS (complete basis set) method. The HO3 molecule is found to be stable relative to the HO + O-2 dissociation limit. It has a planar equilibrium geometry, with the cis-HO3 structure being slightly more stable than the trans-HO3 one. The classical dissociation barrier height is predicted to be 8.87 kcal mol(-1). Based on the calculated energy points, a new double many-body expansion (DMBE II) potential energy surface for HO3 was obtained. (C) 2001 Elsevier Science B.V. All rights reserved.

引用

页码：173 / 178

页数：6

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