Progress in validating the potential energy surface of the OH+H2 reaction:: product vibrational distributions

被引：11

作者：

Rodríguez, A

García, E

Alvariño, JM

Laganà, A

机构：

[1] Univ Perugia, Dipartimento Chim, I-06123 Perugia, Italy

[2] Univ Basque Country, Dept Quim Fis, Vitoria 01006, Spain

[3] Univ Salamanca, Dept Quim Fis, E-37008 Salamanca, Spain

来源：

CHEMICAL PHYSICS LETTERS | 2001年 / 345卷 / 3-4期

关键词：

D O I：

10.1016/S0009-2614(01)00917-4

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：

A quasi-classical trajectory study of the OH + H-2 reaction has been performed on the potential energy surface (PES) proposed by Ochoa and Clary [J. Chem. Phys. 102 (1998) 9631] in order to assess its accuracy. A discussion of the accuracy of calculated rate coefficients and cross-sections has been already given in another Letter. In this Letter, detailed product vibrational distributions are analyzed and their relevance to the understanding of energy disposal mechanisms and to the evaluation of the accuracy of the proposed PESs are discussed. Indications on possible improvements of the PES to be adopted in the next iteration of the validation procedure are also given. (C) 2001 Elsevier Science B.V. All rights reserved.

引用

页码：219 / 227

页数：9

共 28 条

[1] The dynamics of the reaction OH+D-2->HOD+D: Crossed beam experiments and quantum mechanical scattering calculations on ab initio potential energy surfaces [J].