摘要
在扩展的LEPS势能面上,运用准经典轨线法在碰撞能为12 kcal/mol情况下对比研究Cl+HH→HCl+H,Cl+HD→HCl+D和Cl+DH→DCl+H反应。计算得到广义极化微分反应截面、k-j'两矢量相关的p(θr)分布和k-k'-j'三矢量相关的p(φr)分布,计算结果与有关实验和理论符合得很好。同位素效应研究表明,质量因子在此类反应中起着重要作用。
Based on extended London–Eyring–Polanyi–Sato（LEPS） potential energy surface via the quasiclassical trajectory method at the collision energy of the reactions of Cl＋HH→HCl＋H,Cl＋HD→HCl＋D and Cl＋DH→ DCl＋H are calculated.The product polarization of generalized polarization-dependent differential cross-sections have been presented in the center of mass frame.The distributions of dihedral angle p（φr）,the distribution of angle between k and j′,p（θr）,have been calculated as well.The calculations are in good agreement with experiment and theory.The study of the isotope effect indicates the mass effect has an important role in these reactions.
出处
《漯河职业技术学院学报》
2011年第5期15-17,共3页
Journal of Luohe Vocational Technical College
关键词
立体动力学
矢量相关
同位素效应
Stereodynamics
Vector correlations
Isotope effect
