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

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.

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: shi_ying@jlu.edu.cn

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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 2015 Chin. Phys. B 24 043402

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

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