中国物理B ›› 2014, Vol. 23 ›› Issue (6): 68201-068201.doi: 10.1088/1674-1056/23/6/068201

• INTERDISCIPLINARY PHYSICS AND RELATED AREAS OF SCIENCE AND TECHNOLOGY • 上一篇    下一篇

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

单广玲, 王美山, 杨传路, 李艳青   

  1. School of Physics and Optoelectronic Engineering, Ludong University, Yantai 264025, China
  • 收稿日期:2013-09-07 修回日期:2013-11-29 出版日期:2014-06-15 发布日期:2014-06-15
  • 基金资助:
    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.

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

Shan Guang-Ling (单广玲), Wang Mei-Shan (王美山), Yang Chuan-Lu (杨传路), Li Yan-Qing (李艳青)   

  1. School of Physics and Optoelectronic Engineering, Ludong University, Yantai 264025, China
  • Received:2013-09-07 Revised:2013-11-29 Online:2014-06-15 Published:2014-06-15
  • Contact: Wang Mei-Shan E-mail:mswang1971@163.com
  • Supported by:
    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.

摘要: 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.

关键词: stereodynamics, QCT method, vector correlation, vibrational and rotational excitation

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.

Key words: stereodynamics, QCT method, vector correlation, vibrational and rotational excitation

中图分类号:  (Atom and radical reactions; chain reactions; molecule-molecule reactions)

  • 82.30.Cf
82.20.Fd (Collision theories; trajectory models) 82.20.Hf (Product distribution) 82.20.Kh (Potential energy surfaces for chemical reactions)