Theoretical study of the reaction OH+SO → H+SO2

被引：34

作者：

Ballester, M. Y. ^{[1
]}

Varandas, A. J. C. ^{[1
]}

机构：

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

来源：

CHEMICAL PHYSICS LETTERS | 2007年 / 433卷 / 4-6期

关键词：

D O I：

10.1016/j.cplett.2006.11.074

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：

We report a quasiclassical trajectory study of the title reaction using a recently reported double many-body expansion potential energy surface for ground state HSO2. Two methods that aim to account for zero point energy leakage are used. A capture-type behavior is predicted, with recrossing effects manifesting mainly at high translational energies. Reaction cross sections and a comparison of the calculated rate constant with available literature data are also reported. (c) 2006 Published by Elsevier B.V.

引用

页码：279 / 285

页数：7

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