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Chin. Phys. B, 2014, Vol. 23(6): 068201    DOI: 10.1088/1674-1056/23/6/068201
INTERDISCIPLINARY PHYSICS AND RELATED AREAS OF SCIENCE AND TECHNOLOGY Prev   Next  

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

Shan Guang-Ling, Wang Mei-Shan, Yang Chuan-Lu, Li Yan-Qing
School of Physics and Optoelectronic Engineering, Ludong University, Yantai 264025, China
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, Wang Mei-Shan, Yang Chuan-Lu, Li Yan-Qing 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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