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

相关论文

共 24 条

[1] AB-INITIO STUDIES OF INTEROXYGEN BONDING IN O2, HO2, H2O2, O3, HO3, AND H2O3 [J].

BLINT, RJ ;

NEWTON, MD .

JOURNAL OF CHEMICAL PHYSICS, 1973, 59 (12) :6220-6228

[2] Experimental detection of hydrogen trioxide [J].

Cacace, F ;

de Petris, G ;

Pepi, F ;

Troiani, A .

SCIENCE, 1999, 285 (5424) :81-82

[3] MECHANISM OF THE H + O-3 REACTION [J].

CHEN, MML ;

WETMORE, RW ;

SCHAEFER, HF .

JOURNAL OF CHEMICAL PHYSICS, 1981, 74 (05) :2938-2944

[4] GAUSSIAN-BASIS SETS FOR USE IN CORRELATED MOLECULAR CALCULATIONS .1. THE ATOMS BORON THROUGH NEON AND HYDROGEN [J].

DUNNING, TH .

JOURNAL OF CHEMICAL PHYSICS, 1989, 90 (02) :1007-1023

[5] THEORETICAL-STUDY OF THE H+O-3REVERSIBLEOH+O-2REVERSIBLEO+HO2 SYSTEM [J].

DUPUIS, M ;

FITZGERALD, G ;

HAMMOND, B ;

LESTER, WA ;

SCHAEFER, HF .

JOURNAL OF CHEMICAL PHYSICS, 1986, 84 (05) :2691-2697

[6] Dynamics study of the HO(v′=0)+O2(v") branching atmospheric reaction.: 1.: Formation of hydroperoxyl radical [J].

Garrido, JD ;

Caridade, PJSB ;

Varandas, AJC .

JOURNAL OF PHYSICAL CHEMISTRY A, 1999, 103 (25) :4815-4822

[7]

*GAUSS INC, 1995, GAUSSIAN 94 REVISION

[8] Basis-set convergence in correlated calculations on Ne, N2, and H2O [J].

Halkier, A ;

Helgaker, T ;

Jorgensen, P ;

Klopper, W ;

Koch, H ;

Olsen, J ;

Wilson, AK .

CHEMICAL PHYSICS LETTERS, 1998, 286 (3-4) :243-252

[9] Highly accurate calculations of molecular electronic structure [J].

Klopper, W ;

Bak, KL ;

Jorgensen, P ;

Olsen, J ;

Helgaker, T .

JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS, 1999, 32 (13) :R103-R130

[10] ABINITIO SCF CALCULATIONS ON THE SPECIES HO3, HO3+ AND HO3- AND AN ESTIMATE OF THE STABILITY OF HO3 RELATIVE TO OH AND DIFFERENT STATES OF O2 [J].

MATHISEN, KB ;

GROPEN, O ;

SKANCKE, PN ;

WAHLGREN, U .

ACTA CHEMICA SCANDINAVICA SERIES A-PHYSICAL AND INORGANIC CHEMISTRY, 1983, 37 (10) :817-822