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

doi:10.1088/1674-1056/24/3/038201

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(θ_r), P(ø_r), and P(θ_r,ø_r) 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.

Keywords: quasi-classical trajectory cross section rate constant product angular distributions

Received: 19 September 2014
Revised: 21 October 2014
Accepted manuscript online:

PACS:	82.20.Pm	(Rate constants, reaction cross sections, and activation energies)
	82.20.Fd	(Collision theories; trajectory models)
	82.20.Kh	(Potential energy surfaces for chemical reactions)

Fund: 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).

Corresponding Authors: Xie Ting-Xian, Shi Ying
E-mail: xietingx@djtu.edu.cn;shi_ying@jlu.edu.cn

Cite this article:

Zhang Ying-Ying (张莹莹), Xie Ting-Xian (解廷献), Li Ze-Rui (李泽瑞), Shi Ying (石英), Jin Ming-Xing (金明星) Theoretical prediction of energy dependence for D+BrO→DBr+O reaction: The rate constant and product rotational polarization 2015 Chin. Phys. B 24 038201

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

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