| Study of the H＋HS reaction on a newly built potential energy surface using the quasi-classical trajectory method |
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| 作者姓名： | 白孟孟 葛美华 杨欢 郑雨军 |
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| 基金项目： | Project supported by the National Natural Science Foundation of China （Grant No. 21073110）, the Independent Innovation Foun- dation of Shandong University, China （Grant No. 2010GN030）, and the National Science Foundation for Postdoctoral Scientists of China （Grant No. 20100481280）. |
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| 摘 要： | <正>The quasi-classical trajectory（QCT） method is used to study the H+HS reaction on a newly built potential energy surface（PES） of the triplet state of H2S（3A″） in a collision energy range of 0-60 kcal/mol.Both scalar properties, such as the reaction probability and the integral cross section（ICS）,and the vector properties,such as the angular distribution between the relative velocity vector of the reactant and that of the product,etc.,are investigated using the QCT method.It is found that the ICSs obtained by the QCT method and the quantum mechanical（QM） method accord well with each other.In addition,the distribution for the product vibrational states is cold,while that for the product rotational states is hot for both reaction channels in the whole energy range studied here.
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| 关 键 词： | quasi-classical trajectory integral cross section scalar properties vector properties |
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