中国物理B ›› 2014, Vol. 23 ›› Issue (2): 23401-023401.doi: 10.1088/1674-1056/23/2/023401

• ATOMIC AND MOLECULAR PHYSICS • 上一篇    下一篇

Stereodynamics study of the H’(2S)+NH(X3∑-→N(4S) +H2 reaction

魏强   

  1. Department of Applied Physics, Chongqing University of Technology, Chongqing 400050, China
  • 收稿日期:2013-04-06 修回日期:2013-05-08 出版日期:2013-12-12 发布日期:2013-12-12
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant Nos. 11204392 and 11047125).

Stereodynamics study of the H’(2S)+NH(X3∑-→N(4S) +H2 reaction

Wei Qiang (魏强)   

  1. Department of Applied Physics, Chongqing University of Technology, Chongqing 400050, China
  • Received:2013-04-06 Revised:2013-05-08 Online:2013-12-12 Published:2013-12-12
  • Contact: Wei Qiang E-mail:qiangwei@cqut.edu.cn
  • About author:34.10.+x; 34.50.-s; 34.50.lf
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant Nos. 11204392 and 11047125).

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摘要： The stereodynamics and reaction mechanism of the H’(2S)+NH(X3∑-→N(4S) +H2 reaction are thoroughly studied at collision energies in the 0.1 eV–1.0 eV range using the quasiclassical trajectory (QCT) on the ground 4A" potential energy surface (PES). The distributions of vector correlations between products and reagents P(θr), i>P(φr) and P(θr, φr) are presented and discussed. The results indicate that product rotational angular momentum j’ is not only aligned, but also oriented along the direction perpendicular to the scattering plane; further, the product H2 presents different rotational polarization behaviors for different collision energies. Furthermore, four polarization-dependent differential cross sections (PDDCSs) of the product H2 are also calculated at different collision energies. The reaction mechanism is analyzed based on the stereodynamics properties. It is found that the abstraction mechanism is appropriate for the title reaction.

关键词: quasiclassical trajectory, H’, +NH reaction, stereodynamics, mechanism

Abstract: The stereodynamics and reaction mechanism of the H’(2S)+NH(X3∑-→N(4S) +H2 reaction are thoroughly studied at collision energies in the 0.1 eV–1.0 eV range using the quasiclassical trajectory (QCT) on the ground 4A" potential energy surface (PES). The distributions of vector correlations between products and reagents P(θr), i>P(φr) and P(θr, φr) are presented and discussed. The results indicate that product rotational angular momentum j’ is not only aligned, but also oriented along the direction perpendicular to the scattering plane; further, the product H2 presents different rotational polarization behaviors for different collision energies. Furthermore, four polarization-dependent differential cross sections (PDDCSs) of the product H2 are also calculated at different collision energies. The reaction mechanism is analyzed based on the stereodynamics properties. It is found that the abstraction mechanism is appropriate for the title reaction.

Key words: quasiclassical trajectory, H’+NH reaction, stereodynamics, mechanism

中图分类号:  (General theories and models of atomic and molecular collisions and interactions (including statistical theories, transition state, stochastic and trajectory models, etc.))

  • 34.10.+x
34.50.-s (Scattering of atoms and molecules) 34.50.Lf (Chemical reactions)