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.
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页码：173 / 178
页数：6
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