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Theoretical Study of Reagent Rotational Excitation Effect on the Stereodynamics of H+LiF→HF+Li Reaction
Ting-xian Xie,Ying-ying Zhang,Ying Shi*,Ming-xing Jin
Author NameAffiliationE-mail
Ting-xian Xie Department of Physics, Dalian Jiaotong University, Dalian 116028, China  
Ying-ying Zhang Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012, China  
Ying Shi* Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012, China shi_ying@jlu.edu.cn 
Ming-xing Jin Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012, China  
Abstract:
The reagent rotational excitation effect on the stereodynamics of H+LiF→HF+Li is calcu-lated by means of the quasi-classical trajectory method on the Aguado-Paniagua2-potential energy surface (AP2-PES) constructed by Aguado et al. [J. Chem. Phys. 106, 1013 (1997)]. The angular distributions of vector correlations between products and reactants, P(?r) and P(Φr) are presented. Meanwhile, the four polarization-dependent generalized differential cross sections are computed. The results indicate that the reagent rotational quantum num-bers have impact on the vector properties of the title reaction. In addition, the reaction probability has been calculated as well.
Key words:  Stereodynamics, Quasi-classical trajectory, Polarization-dependent generalized differential cross sections
FundProject:
转动激发对H+LiF→HF+Li的立体动力学影响的理论研究
解廷献,张莹莹,石英*,金明星
摘要:
用准经典轨线方法在Aguado-Paniagua2(AP2)势能面上计算了反应物转动量子态对H+LiF→HF+Li反应立体动力学的影响. 给出了关于产物和反应物之间矢量相关的P(μr)和P(ár)的分布情况. 同时计算了四个极化微分反应截面. 结果表明转动量子态对H+LiF→HF+Li反应的矢量性质有很大影响. 还计算了H+LiF→HF+Li反应的反应几率.
关键词:  立体动力学,准经典轨线,极化微分反应截面
DOI:10.1063/1674-0068/27/01/39-44
分类号: