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Chin. Phys. B, 2015, Vol. 24(4): 043402    DOI: 10.1088/1674-1056/24/4/043402

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

Xie Ting-Xiana, Zhang Ying-Yingb, Shi Yingb, Li Ze-Ruib, Jin Ming-Xingb
a Department of Physics, Dalian Jiaotong University, Dalian 116028, China;
b Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012, China
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/dωt) (PDDCS00) and (2π/σ)(dσ20/dωt) (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, Pr), and the dihedral angle, Pr), are calculated, and the results indicate that both the rotational alignment and orientation of the product are enhanced as collision energy increases.
Keywords:  quasi-classical trajectory      stereodynamics      polarization-dependent generalized differential cross sections  
Received:  18 January 2014      Revised:  06 March 2014      Accepted manuscript online: 
PACS:  34.50.Lf (Chemical reactions)  
  82.20.Fd (Collision theories; trajectory models)  
  82.20.Kh (Potential energy surfaces for chemical reactions)  
Fund: 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).
Corresponding Authors:  Shi Ying     E-mail:

Cite this article: 

Xie Ting-Xian, Zhang Ying-Ying, Shi Ying, Li Ze-Rui, Jin Ming-Xing Quasi-classical trajectory study of collision energy effect on the stereodynamics of H + BrO→O + HBr reaction 2015 Chin. Phys. B 24 043402

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