中国物理B ›› 2011, Vol. 20 ›› Issue (8): 83401-083401.doi: 10.1088/1674-1056/20/8/083401

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Quasi-classical trajectory study of the stereodynamics of a Ne+H2+→NeH++H reaction

葛美华, 郑雨军   

  1. School of Physics, Shandong University, Jinan 250100, China
  • 收稿日期:2011-02-19 修回日期:2011-03-21 出版日期:2011-08-15 发布日期:2011-08-15
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant No. 21073110) and the Independent Innovation Foundation of Shandong University of China (Grant No. 10000059614011).

Quasi-classical trajectory study of the stereodynamics of a Ne+H2+→NeH++H reaction

Ge Mei-Hua(葛美华) and Zheng Yu-Jun(郑雨军)   

  1. School of Physics, Shandong University, Jinan 250100, China
  • Received:2011-02-19 Revised:2011-03-21 Online:2011-08-15 Published:2011-08-15
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant No. 21073110) and the Independent Innovation Foundation of Shandong University of China (Grant No. 10000059614011).

摘要: We have carried out a quasi-classical trajectory calculation for the reaction of Ne + H2+ (v=0, j=1) → NeH+ + H on the ground state (12A') using the LZHH potential energy surface constructed by Lü et al. [Lü S J, Zhang P Y, Han K L and He G Z 2010 J. Chem. Phys. 132 014303]. Differential cross sections at many collision energies indicate that the reaction is dominated by forward-scattering. In addition, the NeH+ product shows rotationally hot and vibrationally cold distributions. Stereodynamical results indicate that the products are strongly polarized in the direction perpendicular to the scattering plane and that the products rotate mainly in planes parallel to the scattering plane.

关键词: quasi-classical trajectory, stereodynamics, product vibrational distribution, product rotational distribution

Abstract: We have carried out a quasi-classical trajectory calculation for the reaction of ${\rm Ne + H_2^+}$ ($\nu=0$, $j=1$) $\to \,{\rm  NeH^+ + H}$ on the ground state (1$^2$A$'$) using the LZHH potential energy surface  constructed by L$\ddot{\rm u}$ et al. [L$\ddot{\rm u}$ S J, Zhang P Y, Han K L and He G Z  2010 J. Chem. Phys. 132 014303]. Differential cross sections at many collision energies indicate that the reaction is dominated by  forward-scattering. In addition, the NeH$^+$ product shows rotationally hot and vibrationally cold distributions. Stereodynamical results indicate that the products are strongly polarized in the direction perpendicular to the  scattering plane and that the products rotate mainly in planes parallel to the scattering plane.

Key words: quasi-classical trajectory, stereodynamics, product vibrational distribution, product rotational distribution

中图分类号:  (Chemical reactions)

  • 34.50.Lf
82.20.Kh (Potential energy surfaces for chemical reactions) 82.20.Pm (Rate constants, reaction cross sections, and activation energies)