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

Authors
Yu, HG Varandas, AJC
Citation
Hg. Yu et Ajc. Varandas, Ab initio theoretical calculation and potential energy surface for ground-state HO3, CHEM P LETT, 334(1-3), 2001, pp. 173-178
Citations number
24
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
CHEMICAL PHYSICS LETTERS
ISSN journal
00092614 → ACNP
Volume
334
Issue
1-3
Year of publication
2001
Pages
173 - 178
Database
ISI
SICI code
0009-2614(20010202)334:1-3<173:AITCAP>2.0.ZU;2-H
Abstract
The potential energy surface for the HO3 --> HO + O-2 reaction has been stu died using the QCISD(T)/CBS (complete basis set) method. The HO3 molecule i s 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 i s 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 HO 3 was obtained. (C) 2001 Elsevier Science B.V. All rights reserved.