Effect of reagent vibrational excitation on stereodynamical properties of N(4S)+H2→NH+H reaction

被引：0
作者：
机构：
[1] College of Science in China University of Petroleum
来源：
Guo, Y.-H. (yhguo@upc.edu.cn) | 1600年 / University of Petroleum, China卷 / 37期
关键词：
Molecular reaction dynamics; Quasi-classical trajectory method; Vector correlation; Vibrational quantum number;
D O I：
10.3969/j.issn.1673-5005.2013.01.033
中图分类号：
学科分类号：
摘要：
The effect of reagent vibrational excitation on the stereodynamical properties of N(4S)+H2→NH+H reaction was investigated by quasi-classical trajectory (QCT) method on the highly accurate 4A″ double many-body expansion (DMBE) potential energy surface (PES). And the reaction probability and the reaction cross-section were also studied. The results show that the alignment of the product rotational angular momentum j′ along the perpendicular direction to relative velocity vector k decreases with the vibrational quantum number increasing. The dihedral angle distribution function P(φr) shows the rotational angular momentum of the product and has relatively strong orientation effect, which decreases with initial vibrational quantum number increasing. The vibrational excitation of the reagent has a considerable influence on the stereodynamical properties of alignment effect and orientation effect of product rotational angular momentum.
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页码：190 / 194
页数：4
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