Stereodynamics of the reactions: F+H2/HD/HT→FH+H/D/T

doi:10.1088/1674-1056/24/5/053401

中国物理B ›› 2015, Vol. 24 ›› Issue (5): 53401-053401.doi: 10.1088/1674-1056/24/5/053401

• ATOMIC AND MOLECULAR PHYSICS • 上一篇下一篇

Stereodynamics of the reactions: F+H₂/HD/HT→FH+H/D/T

迟晓琳^a, 赵金峰^{a b}, 张永嘉^a, 马凤才^a, 李永庆^{a b}

a Department of Physics, Liaoning University, Shenyang 110036, China;
b State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, China

收稿日期:2014-10-28 修回日期:2014-11-17 出版日期:2015-05-05 发布日期:2015-05-05
基金资助:
Project supported by the National Natural Science Foundation of China (Grant No. 11474141), the Scientific Research Foundation for the Returned Overseas Chinese Scholars (Grant No. 2014-1685), the Scientific Research Foundation for the Doctor of Liaoning University, the Special Fund Based Research New Technology of Methanol Conversion and Coal Instead of Oil, and the China Postdoctoral Science Foundation (Grant No. 2014M550158).

Stereodynamics of the reactions: F+H₂/HD/HT→FH+H/D/T

Chi Xiao-Lin (迟晓琳)^a, Zhao Jin-Feng (赵金峰)^{a b}, Zhang Yong-Jia (张永嘉)^a, Ma Feng-Cai (马凤才)^a, Li Yong-Qing (李永庆)^{a b}

a Department of Physics, Liaoning University, Shenyang 110036, China;
b State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, China

Received:2014-10-28 Revised:2014-11-17 Online:2015-05-05 Published:2015-05-05
Contact: Li Yong-Qing E-mail:yqli@lnu.edu.cn
About author:34.50.Lf; 34.50.-s; 31.15.xv
Supported by:
Project supported by the National Natural Science Foundation of China (Grant No. 11474141), the Scientific Research Foundation for the Returned Overseas Chinese Scholars (Grant No. 2014-1685), the Scientific Research Foundation for the Doctor of Liaoning University, the Special Fund Based Research New Technology of Methanol Conversion and Coal Instead of Oil, and the China Postdoctoral Science Foundation (Grant No. 2014M550158).

摘要/Abstract

摘要：

Among many kinds of ways to study the properties of atom and molecule collision, the quasi-classical trajectory (QCT) method is an effective one to investigate the molecular reaction dynamics. QCT calculations have been carried out to investigate the stereodynamics of the reactions F+H₂/HD/HT→FH+H/D/T, which proceed on the lowest-lying electronic states of the FH₂ system based on the potential energy surface (PES) of the 1²A' FH₂ ground state. Although the QCT method cannot describe all quantum effects in the process of the reaction, it has unique advantages when facing a three-atoms system or complicated polyatomic systems. Differential cross sections (DCSs) and three angle distribution functions P(θ_r), P(ø_r), P(θ_r, ø_r) on the PES at the collision of 2.74~kcal/mol have been investigated. The isotope effect becomes more obvious with the reagent molecule H₂ turning into HD and HT. P(θ_r, ø_r), as the joint probability density function of both polar angles θ_r and ø_r, can reflect the properties of three-dimensional dynamic more intuitively.

关键词: quasi-calssical trajectory, stereodynamics, potential energy surface, isotope effect

Abstract:

Key words: quasi-calssical trajectory, stereodynamics, potential energy surface, isotope effect

中图分类号: (Chemical reactions)

34.50.Lf

34.50.-s (Scattering of atoms and molecules) 31.15.xv (Molecular dynamics and other numerical methods)

迟晓琳, 赵金峰, 张永嘉, 马凤才, 李永庆. Stereodynamics of the reactions: F+H₂/HD/HT→FH+H/D/T[J]. 中国物理B, 2015, 24(5): 53401-053401.

Chi Xiao-Lin (迟晓琳), Zhao Jin-Feng (赵金峰), Zhang Yong-Jia (张永嘉), Ma Feng-Cai (马凤才), Li Yong-Qing (李永庆). Stereodynamics of the reactions: F+H₂/HD/HT→FH+H/D/T[J]. Chin. Phys. B, 2015, 24(5): 53401-053401.

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Stereodynamics of the reactions: F+H₂/HD/HT→FH+H/D/T

Stereodynamics of the reactions: F+H₂/HD/HT→FH+H/D/T

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