Quasi-classical trajectory investigation on the stereodynamics of Li+DF (v=1-6, j=0)→LiF+D reaction

doi:10.1088/1674-1056/23/12/123402

›› 2014, Vol. 23 ›› Issue (12): 123402-123402.doi: 10.1088/1674-1056/23/12/123402

• ATOMIC AND MOLECULAR PHYSICS • 上一篇下一篇

Quasi-classical trajectory investigation on the stereodynamics of Li+DF (v=1-6, j=0)→LiF+D reaction

张莹莹^a, 李淑娟^a, 石英^a, 解廷献^b, 金明星^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:2014-03-25 修回日期:2014-07-03 出版日期:2014-12-15 发布日期:2014-12-15
基金资助:
Project supported by the Fund from 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).

Quasi-classical trajectory investigation on the stereodynamics of Li+DF (v=1-6, j=0)→LiF+D reaction

Zhang Ying-Ying (张莹莹)^a, Li Shu-Juan (李淑娟)^a, Shi Ying (石英)^a, Xie Ting-Xian (解廷献)^b, Jin Ming-Xing (金明星)^a

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

Received:2014-03-25 Revised:2014-07-03 Online:2014-12-15 Published:2014-12-15
Contact: Shi Ying, Xie Ting-Xian E-mail:shi_ying@jlu.edu.cn;xietingx@djtu.edu.cn
Supported by:
Project supported by the Fund from 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).

摘要/Abstract

摘要： In this paper, the stereodynamics of Li+DF→LiF+D reaction is investigated by the quasi-classical trajectory (QCT) method on the ²A' potential energy surface (PES) at a relatively low collision energy of 8.76 kcal/mol. The scalar properties of the title reaction such as reaction probability and cross section are studied with vibrational quantum number of v=1-6. The product angular distributions P(θr) and P(ør) are presented in the same vibrational level range. Moreover, two polarization-dependent generalized differential cross sections (PDDCSs), i.e., the PDDCS₀₀ and PDDCS₂₂₊ are calculated as well. These stereodynamical results demonstrate sensitive behaviors to the vibrational quantum numbers.

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

Abstract: In this paper, the stereodynamics of Li+DF→LiF+D reaction is investigated by the quasi-classical trajectory (QCT) method on the ²A' potential energy surface (PES) at a relatively low collision energy of 8.76 kcal/mol. The scalar properties of the title reaction such as reaction probability and cross section are studied with vibrational quantum number of v=1-6. The product angular distributions P(θr) and P(ør) are presented in the same vibrational level range. Moreover, two polarization-dependent generalized differential cross sections (PDDCSs), i.e., the PDDCS₀₀ and PDDCS₂₂₊ are calculated as well. These stereodynamical results demonstrate sensitive behaviors to the vibrational quantum numbers.

Key words: quasi-classical trajectory (QCT), stereodynamics, 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, 李淑娟, 石英, 解廷献, 金明星. Quasi-classical trajectory investigation on the stereodynamics of Li+DF (v=1-6, j=0)→LiF+D reaction[J]. , 2014, 23(12): 123402-123402.

Zhang Ying-Ying (张莹莹), Li Shu-Juan (李淑娟), Shi Ying (石英), Xie Ting-Xian (解廷献), Jin Ming-Xing (金明星). Quasi-classical trajectory investigation on the stereodynamics of Li+DF (v=1-6, j=0)→LiF+D reaction[J]. Chin. Phys. B, 2014, 23(12): 123402-123402.

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Quasi-classical trajectory investigation on the stereodynamics of Li+DF (v=1-6, j=0)→LiF+D reaction

Quasi-classical trajectory investigation on the stereodynamics of Li+DF (v=1-6, j=0)→LiF+D reaction

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