Quantum scattering and quasi-classical trajectory calculations for the H2+OH⇆H2O+H reaction on a new potential surface

被引：74

作者：

Pogrebnya, SK

Palma, J

Clary, DC

Echave, J

机构：

[1] UCL, Dept Chem, London WC1H 0AJ, England

[2] Univ Nacl Quilmes, Ctr Estudios & Invest, RA-1876 Bernal, Argentina

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2000年 / 2卷 / 04期

关键词：

D O I：

10.1039/a908080e

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：

Six-dimensional (6D) quantum scattering calculations of reaction probabilities are reported for the OH + H(2)H(2)O + H reaction. An arrangement channel hyperspherical coordinate method is used. A new potential energy surface due to Ochoa and Clary is employed. The results agree well with those calculated using the rotating bond approximation (RBA) and the quasi-classical trajectory (QCT) method. 6D quantum, RBA and QCT calculations of rate constants for the OH + H(2) reaction agree well with experiment. In addition, RBA calculations of differential cross sections for the OH + D(2) --> HOD + D reaction and the photodetachment spectrum for H(3)O(-) also agree well with experiment. These results suggest that the new potential surface is reliable for this reason.

引用

页码：693 / 700

页数：8

共 43 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].