Quasiclassical and capture studies on the O(1D)+H2 → OH+H reaction using a new potential energy surface for H2O

被引：19

作者：

Brandao, J ^{[1
]}

Rio, CMA ^{[1
]}

机构：

[1] Univ Algarve, Fac Ciencias & Tecnol, P-8000 Faro, Portugal

来源：

CHEMICAL PHYSICS LETTERS | 2003年 / 377卷 / 5-6期

关键词：

D O I：

10.1016/S0009-2614(03)01212-0

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：

In absence of energy barrier, the long-range interactions between reactants should play an important role on the dynamics of the reaction of O (D-1) with H-2 that mainly occurs in the ground state potential energy surface for H2O. Quasiclassical and capture studies on a new potential energy surface that carefully reproduces these interactions are in close agreement with the most recent estimates for the thermal rate constant, when the effects of the excited surfaces are taken into account. (C) 2003 Published by Elsevier B.V.

引用

页码：523 / 529

页数：7

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