A multiproperty analysis of the OH+H2(D2,HD) potential energy surface

被引：6

作者：

Garcia, E

Saracibar, A

Sanchez, C

Laganà, A

机构：

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

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

来源：

CHEMICAL PHYSICS | 2005年 / 308卷 / 03期

关键词：

D O I：

10.1016/j.chemphys.2004.05.029

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：

Dynamical and kinetic properties of the OH + H-2(D2HD) reaction have been investigated in detail by carrying out extended quasiclassical trajectory calculations on the most recently proposed potential energy surface. Computed values of the reactive properties of H-2, D-2 and HD colliding with OH are compared with measured data and with results obtained on other potential energy surfaces. In most cases the new surface provides excellent estimates of the measured quantities. To better evaluate the accuracy of the proposed surface and the implications of some assumptions made when performing the calculations, the comparison has been extended to available quantum results. (C) 2004 Elsevier B.V. All rights reserved.

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页码：201 / 210

页数：10

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