| Theoretical study of stereodynamics for the D'+ DS(v=0,j=0) → D'D + S abstraction reaction |
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| 引用本文： | 郭雅慧,张凤昀,马红章.Theoretical study of stereodynamics for the D'+ DS(v=0,j=0) → D'D + S abstraction reaction[J].中国物理 B,2013(5):279-284. |
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| 作者姓名： | 郭雅慧 张凤昀 马红章 |
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| 作者单位： | College of Science, China University of Petroleum, Qingdao 266555, China |
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| 基金项目： | Project supported by the National Natural Science Foundation of China （Grant Nos. 41201336 and 41001250） and the Fundamental Research Funds for the Central Universities of China （Grant No. 13CX02018A）. |
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| 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 3 A 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(θr), P(φr), and P(θr,φr), together with the four commonly used polarization-dependent differential cross sections ((2π/σ)(dσ00/dωt), (2π/σ)(dσ20/dωt), (2π/σ)(dσ22+/dωt), (2π/σ)(dσ21/dωt)) 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.
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| 关 键 词： | 化学理论 反应 立体 DS 抽象 碰撞能量 积分截面 截面计算 |
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