Theoretical study of stereodynamics for the D'+DS(ν = 0,j = 0)→D'D+S abstraction reaction

doi:10.1088/1674-1056/22/5/053402

中国物理B ›› 2013, Vol. 22 ›› Issue (5): 53402-053402.doi: 10.1088/1674-1056/22/5/053402

• ATOMIC AND MOLECULAR PHYSICS • 上一篇下一篇

Theoretical study of stereodynamics for the D'+DS(ν = 0,j = 0)→D'D+S abstraction reaction

郭雅慧, 张凤昀, 马红章

College of Science, China University of Petroleum, Qingdao 266555, China

收稿日期:2012-10-17 修回日期:2012-12-26 出版日期:2013-04-01 发布日期:2013-04-01
基金资助:
Project supported by the National Natural Science Foundation of China (Grant Nos. 41201336 and 41001250).

Theoretical study of stereodynamics for the D'+DS(ν = 0,j = 0)→D'D+S abstraction reaction

Guo Ya-Hui (郭雅慧), Zhang Feng-Yun (张凤昀), Ma Hong-Zhang (马红章)

College of Science, China University of Petroleum, Qingdao 266555, China

Received:2012-10-17 Revised:2012-12-26 Online:2013-04-01 Published:2013-04-01
Contact: Guo Ya-Hui E-mail:yhguo@upc.edu.cn
Supported by:
Project supported by the National Natural Science Foundation of China (Grant Nos. 41201336 and 41001250).

摘要/Abstract

摘要： Quasiclassical trajectory (QCT) calculations have been performed for the abstraction reaction, D' +DS(v = 0, j = 0)→D'D+S on a new LZHH potential energy surface (PES) of the adiabatic 3A'' electronic state [Lü et al. 2012 J. Chem. Phys. 136 094308]. The collision energy effect on the integral cross section and product polarization are studied over a wide collision energy range from 0.1 to 2.0 eV. The cross sections calculated by the QCT procedure are in good accordance with previous quantum wave packet results. The three angular distribution functions, P(θ_r), P(φ_r), and P(θ_r,φ_r), together with the four commonly used polarization-dependent differential cross sections ((2π/σ)(ds₀₀/dω_t), (2π/σ)(ds₂₀/dω_t), (2π/σ)(ds₂₂₊/dω_t), (2π/σ)(ds_21-/dω_t)) are obtained to gain insight into the chemical stereodynamics of the title reaction. Influences of the collision energy on the product polarization are exhibited and discussed.

关键词: quasi-classical trajectory, integral cross section, stereodynamics, product polarization

Abstract: Quasiclassical trajectory (QCT) calculations have been performed for the abstraction reaction, D' +DS(v = 0, j = 0)→D'D+S on a new LZHH potential energy surface (PES) of the adiabatic 3A'' electronic state [Lü et al. 2012 J. Chem. Phys. 136 094308]. The collision energy effect on the integral cross section and product polarization are studied over a wide collision energy range from 0.1 to 2.0 eV. The cross sections calculated by the QCT procedure are in good accordance with previous quantum wave packet results. The three angular distribution functions, P(θ_r), P(φ_r), and P(θ_r,φ_r), together with the four commonly used polarization-dependent differential cross sections ((2π/σ)(ds₀₀/dω_t), (2π/σ)(ds₂₀/dω_t), (2π/σ)(ds₂₂₊/dω_t), (2π/σ)(ds_21-/dω_t)) are obtained to gain insight into the chemical stereodynamics of the title reaction. Influences of the collision energy on the product polarization are exhibited and discussed.

Key words: quasi-classical trajectory, integral cross section, stereodynamics, product polarization

中图分类号: (Chemical reactions)

34.50.Lf

82.20.-w (Chemical kinetics and dynamics) 82.20.Pm (Rate constants, reaction cross sections, and activation energies)

郭雅慧, 张凤昀, 马红章. Theoretical study of stereodynamics for the D'+DS(ν = 0,j = 0)→D'D+S abstraction reaction[J]. 中国物理B, 2013, 22(5): 53402-053402.

Guo Ya-Hui (郭雅慧), Zhang Feng-Yun (张凤昀), Ma Hong-Zhang (马红章). Theoretical study of stereodynamics for the D'+DS(ν = 0,j = 0)→D'D+S abstraction reaction[J]. Chin. Phys. B, 2013, 22(5): 53402-053402.

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Theoretical study of stereodynamics for the D'+DS(ν = 0,j = 0)→D'D+S abstraction reaction

Theoretical study of stereodynamics for the D'+DS(ν = 0,j = 0)→D'D+S abstraction reaction

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