Influence of reagent vibration on the stereodynamics of the Li + HF → LiF + H reaction

doi:10.1088/1674-1056/21/1/013401

中国物理B ›› 2012, Vol. 21 ›› Issue (1): 13401-013401.doi: 10.1088/1674-1056/21/1/013401

Influence of reagent vibration on the stereodynamics of the Li + HF → LiF + H reaction

解廷献¹, 李淑娟², 石英², 金明星²

(1)Department of Physics, Dalian Jiaotong University, Dalian 116028, China; (2)Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012, China

收稿日期:2011-05-06 修回日期:2011-06-22 出版日期:2012-01-15 发布日期:2012-01-20
基金资助:
Project supported by 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).

Influence of reagent vibration on the stereodynamics of the Li + HF → LiF + H reaction

Li Shu-Juan(李淑娟)^a), Shi Ying(石英)^a)†, Xie Ting-Xian(解廷献)^b), and 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:2011-05-06 Revised:2011-06-22 Online:2012-01-15 Published:2012-01-20
Supported by:
Project supported by 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： We investigate the influence of reagent vibration on the stereodynamics of the title reaction by the quasi-classical trajectory on the Aguado-Paniagua2-potential energy surface developed by Aguado et al. (J. Chem. Phys. 1997 106 1013). The cross sections and reaction probability as functions of the reagent vibration are calculated in the centre-of-mass frame. The product angular distributions of p(θ_r), p(φ_r), and p(θ_r, φ_r), which reflect the vector correlation, are also presented and discussed. The results indicate that the vector properties are sensitively affected by the vibrational excitation.

关键词: quasi-classical trajectory, vector correlation, cross sections, stereodynamics

Abstract: We investigate the influence of reagent vibration on the stereodynamics of the title reaction by the quasi-classical trajectory on the Aguado-Paniagua2-potential energy surface developed by Aguado et al. (J. Chem. Phys. 1997 106 1013). The cross sections and reaction probability as functions of the reagent vibration are calculated in the centre-of-mass frame. The product angular distributions of $p(\theta_{\rm r})$, $p(\phi_{\rm r})$, and $p(\theta_{\rm r}, \phi_{\rm r})$, which reflect the vector correlation, are also presented and discussed. The results indicate that the vector properties are sensitively affected by the vibrational excitation.

Key words: quasi-classical trajectory, vector correlation, cross sections, stereodynamics

中图分类号: (Chemical reactions)

34.50.Lf

82.20.Kh (Potential energy surfaces for chemical reactions)

李淑娟, 石英, 解廷献, 金明星. Influence of reagent vibration on the stereodynamics of the Li + HF → LiF + H reaction[J]. 中国物理B, 2012, 21(1): 13401-013401.

Li Shu-Juan(李淑娟), Shi Ying(石英), Xie Ting-Xian(解廷献), and Jin Ming-Xing(金明星) . Influence of reagent vibration on the stereodynamics of the Li + HF → LiF + H reaction[J]. Chin. Phys. B, 2012, 21(1): 13401-013401.

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Influence of reagent vibration on the stereodynamics of the Li + HF → LiF + H reaction

Influence of reagent vibration on the stereodynamics of the Li + HF → LiF + H reaction

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