Theoretical study of the stereodynamics of the reactions of He + H2+/HD+

被引：21

作者：

Xu, Wen Wu ^{[1
]}

Liu, Xin Guo ^{[1
]}

Luan, Shi Xia ^{[1
]}

Zhang, Qing Gang ^{[1
]}

机构：

[1] Shandong Normal Univ, Coll Phys & Elect, Jinan 250014, Peoples R China

来源：

CHEMICAL PHYSICS | 2009年 / 355卷 / 01期

基金：

中国国家自然科学基金;

关键词：

Stereodynamics; Quasi-classical trajectory theory; Vector correlation; Polarization-dependent differential cross-section; Isotopic effect; PRODUCT ROTATIONAL POLARIZATION; POTENTIAL-ENERGY SURFACE; ALIGNMENT;

D O I：

10.1016/j.chemphys.2008.07.015

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：

The vector correlations between products and reagents for the chemical reactions He+ H-2(+)/HD+ have been calculated by means of the quasi-classical trajectory (QCT) method at a collision energy of 1.0 eV on the AQUILANTI surface [P. Palmieri, C. Puzzarini, V. Aquilanti, G. Capecchi, S. Cavalli, D. De Fazio, A. Aguilar, X. Gimenez, J.M. Lucas, Mol. Phys. 98 (2000) 1835]. The isotope effect on dynamical stereochemistry of the title reactions is discussed in detail. The pronounced isotopic effect may be ascribed to the difference of the mass factor in the two reactions. (C) 2008 Published by Elsevier B.V.

引用

页码：21 / 24

页数：4

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