Quasi-classical trajectory study of collision energy effect on the stereodynamics of H + BrO→O + HBr reaction

doi:10.1088/1674-1056/24/4/043402

›› 2015, Vol. 24 ›› Issue (4): 43402-043402.doi: 10.1088/1674-1056/24/4/043402

• ATOMIC AND MOLECULAR PHYSICS • 上一篇下一篇

Quasi-classical trajectory study of collision energy effect on the stereodynamics of H + BrO→O + HBr reaction

解廷献^a, 张莹莹^b, 石英^b, 李泽瑞^b, 金明星^b

a Department of Physics, Dalian Jiaotong University, Dalian 116028, China;
b Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012, China

收稿日期:2014-01-18 修回日期:2014-03-06 出版日期:2015-04-05 发布日期:2015-04-05
基金资助:
Project supported by the Science Fund from Jilin University, China (Grant No. 419080106440), the Chinese National Fusion Project for ITER (Grant No. 2010GB104003), and the National Natural Science Foundation of China (Grant No. 10974069).

Quasi-classical trajectory study of collision energy effect on the stereodynamics of H + BrO→O + HBr reaction

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

a Department of Physics, Dalian Jiaotong University, Dalian 116028, China;
b Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012, China

Received:2014-01-18 Revised:2014-03-06 Online:2015-04-05 Published:2015-04-05
Contact: Shi Ying E-mail:shi_ying@jlu.edu.cn
Supported by:
Project supported by the Science Fund from Jilin University, China (Grant No. 419080106440), the Chinese National Fusion Project for ITER (Grant No. 2010GB104003), and the National Natural Science Foundation of China (Grant No. 10974069).

摘要/Abstract

摘要： Quasi-classical trajectory (QCT) studies on the stereodynamics of H + BrO→O + HBr reaction have been performed on the X¹A' state of ab initio potential energy surface by Peterson [Peterson K A 2000 J. Chem. Phys. 113 4598] in a collision energy range from 0 kcal/mol to 6 kcal/mol. Two of the polarization-dependent generalized differential cross sections (PDDCSs), (2π/σ)(dσ₀₀/dω_t) (PDDCS₀₀) and (2π/σ)(dσ₂₀/dω_t) (PDDCS₂₀) are considered. The rotational polarizations of these products show sensitive behaviors to the calculated collision energy range. Furthermore, in order to gain more knowledge about vector correlations, the product angular distribution, P(θ_r), and the dihedral angle, P(ø_r), are calculated, and the results indicate that both the rotational alignment and orientation of the product are enhanced as collision energy increases.

关键词: quasi-classical trajectory, stereodynamics, polarization-dependent generalized differential cross sections

Abstract: Quasi-classical trajectory (QCT) studies on the stereodynamics of H + BrO→O + HBr reaction have been performed on the X¹A' state of ab initio potential energy surface by Peterson [Peterson K A 2000 J. Chem. Phys. 113 4598] in a collision energy range from 0 kcal/mol to 6 kcal/mol. Two of the polarization-dependent generalized differential cross sections (PDDCSs), (2π/σ)(dσ₀₀/dω_t) (PDDCS₀₀) and (2π/σ)(dσ₂₀/dω_t) (PDDCS₂₀) are considered. The rotational polarizations of these products show sensitive behaviors to the calculated collision energy range. Furthermore, in order to gain more knowledge about vector correlations, the product angular distribution, P(θ_r), and the dihedral angle, P(ø_r), are calculated, and the results indicate that both the rotational alignment and orientation of the product are enhanced as collision energy increases.

Key words: quasi-classical trajectory, stereodynamics, polarization-dependent generalized differential cross sections

中图分类号: (Chemical reactions)

34.50.Lf

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

解廷献, 张莹莹, 石英, 李泽瑞, 金明星. Quasi-classical trajectory study of collision energy effect on the stereodynamics of H + BrO→O + HBr reaction[J]. , 2015, 24(4): 43402-043402.

Xie Ting-Xian (解廷献), Zhang Ying-Ying (张莹莹), Shi Ying (石英), Li Ze-Rui (李泽瑞), Jin Ming-Xing (金明星). Quasi-classical trajectory study of collision energy effect on the stereodynamics of H + BrO→O + HBr reaction[J]. Chin. Phys. B, 2015, 24(4): 43402-043402.

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Quasi-classical trajectory study of collision energy effect on the stereodynamics of H + BrO→O + HBr reaction

Quasi-classical trajectory study of collision energy effect on the stereodynamics of H + BrO→O + HBr reaction

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