Isotope effect on the stereodynamics for the collision reaction H+LiF(v = 0, j = 0)→ HF+Li

doi:10.1088/1674-1056/21/7/073401

中国物理B ›› 2012, Vol. 21 ›› Issue (7): 73401-073401.doi: 10.1088/1674-1056/21/7/073401

• ATOMIC AND MOLECULAR PHYSICS • 上一篇下一篇

Isotope effect on the stereodynamics for the collision reaction H+LiF(v = 0, j = 0)→ HF+Li

岳现房

Department of Physics and Information Engineering, Jining University, Qufu 273155, China

收稿日期:2011-11-20 修回日期:2012-02-04 出版日期:2012-06-01 发布日期:2012-06-01
基金资助:
Project supported by the National Natural Science Foundation of China (Grant No. 21003062).

Isotope effect on the stereodynamics for the collision reaction H+LiF(v = 0, j = 0)→ HF+Li

Yue Xian-Fang (岳现房 )

Department of Physics and Information Engineering, Jining University, Qufu 273155, China

Received:2011-11-20 Revised:2012-02-04 Online:2012-06-01 Published:2012-06-01
Contact: Yue Xian-Fang E-mail:xfyuejnu@gmail.com
Supported by:
Project supported by the National Natural Science Foundation of China (Grant No. 21003062).

摘要/Abstract

摘要： Stereodynamics for the reaction H+LiF(v = 0, j = 0)!HF+Li and its isotopic variants on the ground-state (1^XXA′) potential energy surface (PES) are studied by employing the quasi-classical trajectory (QCT) method. At a collision energy of 1.0 eV, product rotational angular momentum distributions P(θ_r), P(?_r), and P(θ_r, ?_r), are calculated in the center-of-mass (CM) frame. The results demonstrate that the product rotational angular momentum j′ is not only aligned along the direction perpendicular to the reagent relative velocity vector k, but also oriented along the negative y axis. The four generalized polarization-dependent differential cross sections (PDDCSs) are also computed. The PDDCS00 distribution shows a preferential forward scattering for the product angular distribution in each of the three isotopic reactions, which indicates that the title collision reaction is a direct reaction mechanism. Isotope effect on the stereodynamics is revealed and discussed in detail.

关键词: stereodynamics, quasi-classical trajectory, isotope effect, polarization-dependent differential cross-section

Abstract: Stereodynamics for the reaction H+LiF(v = 0, j = 0)!HF+Li and its isotopic variants on the ground-state (1^XXA′) potential energy surface (PES) are studied by employing the quasi-classical trajectory (QCT) method. At a collision energy of 1.0 eV, product rotational angular momentum distributions P(θ_r), P(?_r), and P(θ_r, ?_r), are calculated in the center-of-mass (CM) frame. The results demonstrate that the product rotational angular momentum j′ is not only aligned along the direction perpendicular to the reagent relative velocity vector k, but also oriented along the negative y axis. The four generalized polarization-dependent differential cross sections (PDDCSs) are also computed. The PDDCS00 distribution shows a preferential forward scattering for the product angular distribution in each of the three isotopic reactions, which indicates that the title collision reaction is a direct reaction mechanism. Isotope effect on the stereodynamics is revealed and discussed in detail.

Key words: stereodynamics, quasi-classical trajectory, isotope effect, polarization-dependent differential cross-section

中图分类号: (Chemical reactions)

34.50.Lf

82.20.Fd (Collision theories; trajectory models) 82.20.Hf (Product distribution)

岳现房 . Isotope effect on the stereodynamics for the collision reaction H+LiF(v = 0, j = 0)→ HF+Li[J]. 中国物理B, 2012, 21(7): 73401-073401.

Yue Xian-Fang (岳现房 ). Isotope effect on the stereodynamics for the collision reaction H+LiF(v = 0, j = 0)→ HF+Li[J]. Chin. Phys. B, 2012, 21(7): 73401-073401.

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Isotope effect on the stereodynamics for the collision reaction H+LiF(v = 0, j = 0)→ HF+Li

Isotope effect on the stereodynamics for the collision reaction H+LiF(v = 0, j = 0)→ HF+Li

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