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

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.

Keywords: quasi-classical trajectory integral cross section scalar properties vector properties

Received: 16 April 2012
Revised: 09 May 2012
Accepted manuscript online:

PACS:	34.50.-s	(Scattering of atoms and molecules)
	34.50.Lf	(Chemical reactions)
	31.15.xv	(Molecular dynamics and other numerical methods)
	31.15.ap	(Polarizabilities and other atomic and molecular properties)

Fund: 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).

Corresponding Authors: Yang Huan
E-mail: h.yang@sdu.edu.cn

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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 2012 Chin. Phys. B 21 123401

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

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