氯和几个烷烃反应的立体动力学研究

The Stereodynamics Study of the Reactions Chlorine and Alkane

介绍了在扩展的London-Eyring-Polanyi-Sato(LEPS)势能面基础上,利用准经典轨线法计算了Cl+CH4、Cl+C2H6、Cl+C3H8反应的产物极化分布,并分析了在质心系计算得到四个广义极化微分反应截面(PD-DCS)(2π/σ)(dσ00/dωt)(2π/σ)(dσ20/dωt)(2π/σ)(dσ22+/dωt)(2π/σ)(dσ21-/dωt)和k-k′-j′三矢量相关的极角分布P(φr)、k′-j′两矢量相关的p(rθ)分布以及用rθ和r表示的产物转动角动量的空间分布.

The product polarization of the reactions Cl ＋ CH4, Cl ＋ C2H6, Cl ＋ C3H8 are calculated via the quasiclassical trajectory method based on extended London-Eyring-Polanyi-Sato （LEPS） potential energy surface （PES）. Four polarization dependent generalized differential cross sections （PD-DCS）（2π/σ）（dσ∞/dω1）（2π-σ）（dσ2o/dωt）（2π/σ）（dσ22＋/dω1）（2π/σ）（dσ21-/dωt）, and have been presented in the center of mass （CM） frame, respectively. Furthermore, the distribution of dihedral angle P（θr）, the distribution of angle between k＇ and j＇, P （θr）, and the angular distribution of product rotational vectors in the form of polar plots in and are analyze as well.