Effects of the vibrational and rotational excitation of reagent on the stereodynamics of the reaction S(3P) + H2→SH + H

doi:10.1088/1674-1056/23/6/068201

Abstract Quasiclassical trajectory (QCT) calculations are first carried out to study the stereodynamics of the S(³P) + H₂→SH + H reaction based on the ab initio 1³A" potential energy surface (PES) (Lü et al. 2012 J. Chem. Phys. 136 094308). The QCT-calculated reaction probabilities and cross sections for the S + H₂ (v = 0, j = 0) reaction are in good agreement with the previous quantum mechanics (QM) results. The vector properties including the alignment, orientation, and polarizationdependent differential cross sections (PDDCSs) of the product SH are presented at a collision energy of 1.8 eV. The effects of the vibrational and rotational excitations of reagent on the stereodynamics are also investigated and discussed in the present work. The calculated QCT results indicate that the vibrational and rotational excitations of reagent play an important role in determining the stereodynamic properties of the title reaction.

Keywords: stereodynamics QCT method vector correlation vibrational and rotational excitation

Received: 07 September 2013
Revised: 29 November 2013
Accepted manuscript online:

PACS:	82.30.Cf	(Atom and radical reactions; chain reactions; molecule-molecule reactions)
	82.20.Fd	(Collision theories; trajectory models)
	82.20.Hf	(Product distribution)
	82.20.Kh	(Potential energy surfaces for chemical reactions)

Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 11074103, 10974078, and 11174117) and the Discipline Construction Fund of Ludong University, China.

Corresponding Authors: Wang Mei-Shan
E-mail: mswang1971@163.com

Cite this article:

Shan Guang-Ling (单广玲), Wang Mei-Shan (王美山), Yang Chuan-Lu (杨传路), Li Yan-Qing (李艳青) Effects of the vibrational and rotational excitation of reagent on the stereodynamics of the reaction S(³P) + H₂→SH + H 2014 Chin. Phys. B 23 068201

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Effects of the vibrational and rotational excitation of reagent on the stereodynamics of the reaction S(3P) + H2→SH + H

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Effects of the vibrational and rotational excitation of reagent on the stereodynamics of the reaction S(³P) + H₂→SH + H