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

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

中国物理B ›› 2013, Vol. 22 ›› Issue (8): 83402-083402.doi: 10.1088/1674-1056/22/8/083402

• ATOMIC AND MOLECULAR PHYSICS • 上一篇下一篇

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

张莹莹^a, 石英^a, 解廷献^b, 金明星^a, 胡湛^a

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

收稿日期:2012-12-10 修回日期:2013-02-15 出版日期:2013-06-27 发布日期:2013-06-27
基金资助:
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).

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

Zhang Ying-Ying (张莹莹)^a, Shi Ying (石英)^a, Xie Ting-Xian (解廷献)^b, Jin Ming-Xing (金明星)^a, Hu Zhan (胡湛)^a

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

Received:2012-12-10 Revised:2013-02-15 Online:2013-06-27 Published:2013-06-27
Contact: Shi Ying E-mail:shi_ying@jlu.edu.cn
Supported by:
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).

摘要/Abstract

摘要： 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.

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

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.

Key words: stereodynamics, quasi-classical trajectory, 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)

张莹莹, 石英, 解廷献, 金明星, 胡湛. The reagent vibrational excitation effect on the stereodynamics of the reaction O(¹D)+HBr→OH+Br[J]. 中国物理B, 2013, 22(8): 83402-083402.

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[J]. Chin. Phys. B, 2013, 22(8): 83402-083402.

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

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

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