Product polarization and mechanism of Li+HF(v=0, j=0)→LiF (v’, j’)+H collision reaction

doi:10.1088/1674-1056/22/11/113401

中国物理B ›› 2013, Vol. 22 ›› Issue (11): 113401-113401.doi: 10.1088/1674-1056/22/11/113401

• ATOMIC AND MOLECULAR PHYSICS • 上一篇下一篇

Product polarization and mechanism of Li+HF(v=0, j=0)→LiF (v’, j’)+H collision reaction

岳现房

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

收稿日期:2013-03-26 修回日期:2013-05-28 出版日期:2013-09-28 发布日期:2013-09-28
基金资助:
Project supported by the National Natural Science Foundation of China (Grant No. 21003062) and the Foundation for Outstanding Yong Scientist of Shandong Province, China (Grant No. BS2012SF002).

Product polarization and mechanism of Li+HF(v=0, j=0)→LiF (v’, j’)+H collision reaction

Yue Xian-Fang (岳现房)

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

Received:2013-03-26 Revised:2013-05-28 Online:2013-09-28 Published:2013-09-28
Contact: Yue Xian-Fang E-mail:xfyuejnu@gmail.com
Supported by:
Project supported by the National Natural Science Foundation of China (Grant No. 21003062) and the Foundation for Outstanding Yong Scientist of Shandong Province, China (Grant No. BS2012SF002).

摘要/Abstract

摘要： A state-to-state dynamics analysis for the Li+HF (v = 0, j = 0)→LiF (v’, j’)+H collision reaction has been performed through quasiclassical trajectory (QCT) calculations. It is found that the differential cross section (DCS) of the LiF products from the title reaction is preferentially backward scattering for v’=0, yet forward scattering for v’=1 and 2. For v’=3, the DCS exhibits forward, backward, and sideways scatterings. The variation of the internuclear distances and angles along the propagation time reveals that more than 99.08% of reaction trajectories undergo the direct reaction mechanism. The values of the polarization parameters a_1-¹ and a₀² demonstrate that the product rotational angular moment j’ is not only aligned perpendicular to the reagent relative velocity vector k, but also oriented along the negative y axis. These product polarization results agree well with the recent quantum mechanical studies. The mechanism of these results was proposed and discussed in detail.

关键词: product polarization, collision reaction, state-to-state resolved differential cross section, quasi-classical trajectory

Abstract: A state-to-state dynamics analysis for the Li+HF (v = 0, j = 0)→LiF (v’, j’)+H collision reaction has been performed through quasiclassical trajectory (QCT) calculations. It is found that the differential cross section (DCS) of the LiF products from the title reaction is preferentially backward scattering for v’=0, yet forward scattering for v’=1 and 2. For v’=3, the DCS exhibits forward, backward, and sideways scatterings. The variation of the internuclear distances and angles along the propagation time reveals that more than 99.08% of reaction trajectories undergo the direct reaction mechanism. The values of the polarization parameters a_1-^{1} and a₀^{2} demonstrate that the product rotational angular moment j’ is not only aligned perpendicular to the reagent relative velocity vector k, but also oriented along the negative y axis. These product polarization results agree well with the recent quantum mechanical studies. The mechanism of these results was proposed and discussed in detail.

Key words: product polarization, collision reaction, state-to-state resolved differential cross section, quasi-classical trajectory

中图分类号:

34.50.Pi

34.50.Lf (Chemical reactions) 82.20.Bc (State selected dynamics and product distribution)

岳现房. Product polarization and mechanism of Li+HF(v=0, j=0)→LiF (v’, j’)+H collision reaction[J]. 中国物理B, 2013, 22(11): 113401-113401.

Yue Xian-Fang (岳现房). Product polarization and mechanism of Li+HF(v=0, j=0)→LiF (v’, j’)+H collision reaction[J]. Chin. Phys. B, 2013, 22(11): 113401-113401.

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Product polarization and mechanism of Li+HF(v=0, j=0)→LiF (v’, j’)+H collision reaction

Product polarization and mechanism of Li+HF(v=0, j=0)→LiF (v’, j’)+H collision reaction

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