The reagent vibrational excitation effect on the stereodynamics of the reaction O(1D)+HBr→OH+Br

doi:10.1088/1674-1056/22/8/083402

Abstract Calculations on the dynamics of the reaction O(¹D)+HBr→OH+Br are performed on the ab initio potential energy surfaces (PESs) of the ground state given by Peterson [Peterson K A J. Chem. Phys. 113 4598 (2000)] using the quasiclassical trajectory (QCT) method. The product distribution of the dihedral angle, P(φ_r), and that of the angle between k and j', P(θ_r), are presented in three dimensions. Moreover, we also investigate the reagent vibrational excitation effects on the two polarization-dependent generalized differential cross sections (PDDCS), PDDCS₀₀ and PDDCS₂₀, in the centerof-mass frame. The results indicate that the vector properties are sensitive to the reagent vibrational quantum number.

Keywords: stereodynamics quasi-classical trajectory polarization-dependent generalized differential cross sections

Received: 10 December 2012
Revised: 15 February 2013
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 Natural 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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Zhang Ying-Ying (张莹莹), Shi Ying (石英), Xie Ting-Xian (解廷献), Jin Ming-Xing (金明星), Hu Zhan (胡湛) The reagent vibrational excitation effect on the stereodynamics of the reaction O(¹D)+HBr→OH+Br 2013 Chin. Phys. B 22 083402

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The reagent vibrational excitation effect on the stereodynamics of the reaction O(1D)+HBr→OH+Br

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The reagent vibrational excitation effect on the stereodynamics of the reaction O(¹D)+HBr→OH+Br