›› 2015, Vol. 24 ›› Issue (3): 38201-038201.doi: 10.1088/1674-1056/24/3/038201

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

Theoretical prediction of energy dependence for D+BrO→DBr+O reaction: The rate constant and product rotational polarization

张莹莹a b, 解廷献c, 李泽瑞a b, 石英a b, 金明星a b   

  1. a Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012, China;
    b Jilin Provincial Key Laboratory of Applied Atomic and Molecular Spectroscopy, Jilin University, Changchun 130012, China;
    c Department of Physics, Dalian Jiaotong University, Dalian 116028, China
  • 收稿日期:2014-09-19 修回日期:2014-10-21 出版日期:2015-03-05 发布日期:2015-03-05
  • 基金资助:
    Project supported by the Jilin University, China (Grant No. 419080106440), the Chinese National Fusion Project for the International Thermonuclear Experimental Reactor (ITER) (Grant No. 2010GB104003), and the National Natural Science Foundation of China (Grant No. 10974069).

Theoretical prediction of energy dependence for D+BrO→DBr+O reaction: The rate constant and product rotational polarization

Zhang Ying-Ying (张莹莹)a b, Xie Ting-Xian (解廷献)c, Li Ze-Rui (李泽瑞)a b, Shi Ying (石英)a b, Jin Ming-Xing (金明星)a b   

  1. a Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012, China;
    b Jilin Provincial Key Laboratory of Applied Atomic and Molecular Spectroscopy, Jilin University, Changchun 130012, China;
    c Department of Physics, Dalian Jiaotong University, Dalian 116028, China
  • Received:2014-09-19 Revised:2014-10-21 Online:2015-03-05 Published:2015-03-05
  • Contact: Xie Ting-Xian, Shi Ying E-mail:xietingx@djtu.edu.cn;shi_ying@jlu.edu.cn
  • Supported by:
    Project supported by the Jilin University, China (Grant No. 419080106440), the Chinese National Fusion Project for the International Thermonuclear Experimental Reactor (ITER) (Grant No. 2010GB104003), and the National Natural Science Foundation of China (Grant No. 10974069).

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摘要： A quasi-classical trajectory (QCT) calculation is used to investigate the vector and scalar properties of the D+BrO→DBr+O reaction based on an ab initio potential energy surface (X1A' state) with collision energy ranging from 0.1 kcal/mol to 6 kcal/mol. The reaction probability, the cross section, and the rate constant are studied. The probability and the cross section show decreasing behaviors as the collision energy increases. The distribution of the rate constant indicates that the reaction favorably occurs in a relatively low-temperature region (T < 100K). Meanwhile, three product angular distributions P(θr), P(ør), and P(θr,ør) are presented, which reflect the positive effect on the rotational angular momentum j' polarization of the DBr product molecule. In addition, two of the polarization-dependent generalized differential cross sections (PDDCSs), PDDCS00 and PDDCS20, are computed as well. Our results demonstrate that both vector and scalar properties have strong energy dependence.

关键词: quasi-classical trajectory, cross section, rate constant, product angular distributions

Abstract: A quasi-classical trajectory (QCT) calculation is used to investigate the vector and scalar properties of the D+BrO→DBr+O reaction based on an ab initio potential energy surface (X1A' state) with collision energy ranging from 0.1 kcal/mol to 6 kcal/mol. The reaction probability, the cross section, and the rate constant are studied. The probability and the cross section show decreasing behaviors as the collision energy increases. The distribution of the rate constant indicates that the reaction favorably occurs in a relatively low-temperature region (T < 100K). Meanwhile, three product angular distributions P(θr), P(ør), and P(θr,ør) are presented, which reflect the positive effect on the rotational angular momentum j' polarization of the DBr product molecule. In addition, two of the polarization-dependent generalized differential cross sections (PDDCSs), PDDCS00 and PDDCS20, are computed as well. Our results demonstrate that both vector and scalar properties have strong energy dependence.

Key words: quasi-classical trajectory, cross section, rate constant, product angular distributions

中图分类号:  (Rate constants, reaction cross sections, and activation energies)

  • 82.20.Pm
82.20.Fd (Collision theories; trajectory models) 82.20.Kh (Potential energy surfaces for chemical reactions)