Study of the H+HS reaction on a newly built potential energy surface using the quasi-classical trajectory method

doi:10.1088/1674-1056/21/12/123401

Chin. Phys. B ›› 2012, Vol. 21 ›› Issue (12): 123401-123401.doi: 10.1088/1674-1056/21/12/123401

• ATOMIC AND MOLECULAR PHYSICS • 上一篇下一篇

Study of the H+HS reaction on a newly built potential energy surface using the quasi-classical trajectory method

白孟孟, 葛美华, 杨欢, 郑雨军

School of Physics, Shandong University, Jinan 250100, China

收稿日期:2012-04-16 修回日期:2012-05-09 出版日期:2012-11-01 发布日期:2012-11-01
基金资助:
Project supported by the National Natural Science Foundation of China (Grant No. 21073110), the Independent Innovation Foundation of Shandong University, China (Grant No. 2010GN030), and the National Science Foundation for Postdoctoral Scientists of China (Grant No. 20100481280).

Study of the H+HS reaction on a newly built potential energy surface using the quasi-classical trajectory method

Bai Meng-Meng (白孟孟), Ge Mei-Hua (葛美华), Yang Huan (杨欢), Zheng Yu-Jun (郑雨军)

School of Physics, Shandong University, Jinan 250100, China

Received:2012-04-16 Revised:2012-05-09 Online:2012-11-01 Published:2012-11-01
Contact: Yang Huan E-mail:h.yang@sdu.edu.cn
Supported by:
Project supported by the National Natural Science Foundation of China (Grant No. 21073110), the Independent Innovation Foundation of Shandong University, China (Grant No. 2010GN030), and the National Science Foundation for Postdoctoral Scientists of China (Grant No. 20100481280).

摘要/Abstract

摘要： 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.

关键词: quasi-classical trajectory, integral cross section, scalar properties, vector properties

Abstract: 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.

Key words: quasi-classical trajectory, integral cross section, scalar properties, vector properties

中图分类号: (Scattering of atoms and molecules)

34.50.-s

34.50.Lf (Chemical reactions) 31.15.xv (Molecular dynamics and other numerical methods) 31.15.ap (Polarizabilities and other atomic and molecular properties)

白孟孟, 葛美华, 杨欢, 郑雨军. Study of the H+HS reaction on a newly built potential energy surface using the quasi-classical trajectory method[J]. Chin. Phys. B, 2012, 21(12): 123401-123401.

Bai Meng-Meng (白孟孟), Ge Mei-Hua (葛美华), Yang Huan (杨欢), Zheng Yu-Jun (郑雨军). Study of the H+HS reaction on a newly built potential energy surface using the quasi-classical trajectory method[J]. Chin. Phys. B, 2012, 21(12): 123401-123401.

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Study of the H+HS reaction on a newly built potential energy surface using the quasi-classical trajectory method

Study of the H+HS reaction on a newly built potential energy surface using the quasi-classical trajectory method

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