摘要
Using a new ground-state ab initio potential energy surface reported by Deskevich et al.,the product polarizations in the reactions F+HCl→HF+Cl and F+DCl→DF+Cl were studied by employing the quasi-classical trajectory method.At a collision energy of 10 kcal/mol,the four generalized polarization-dependent differential cross-sections(2π/σ)(dσ00/dωt),(2π/σ)(dσ20/dωt),(2π/σ)(dσ22+/dωt)and(2π/σ)(dσ21-/dωt)were calculated in the center-of-mass frame.The distribution of the angle between k and j',P(θr),the distribution of the dihedral angle denoting the k-k'-j' correlation,P(φr),and the angular distribution of the product rotational vectors in the form of polar plots P(θr,φr)were also calculated.The evident influence of isotope substitution on the product polarization is revealed.This effect may result from the different mass factors of the two reactions.
Using a new ground-state ab initio potential energy surface reported by Deskevich et al., the product polarizations in the reactions F＋HCl→ HF＋Cl and F＋DCl →DF＋Cl were studied by employing the quasi-classical trajectory method. At a collision energy of 10 kcal/mol, the four generalized polarization-dependent differential cross-sections （2π/σ）（dσ00/dω）, （2π/σ）（dσ20/dω）, （2π/σ）（dσ22＋/dω） and （2π/σ）（dσ21_/dω1） were calculated in the center-of-mass frame. The distribution of the angle between k andj＇, P（θr）, the distribution of the dihedral angle denoting the k-k＇-j＇ correlation, P（φr）, and the angular distribution of the product rotational vectors in the form of polar plots P（θr, φr） were also calculated. The evident influence of isotope substitution on the product polarization is revealed. This effect may result from the different mass factors of the two reactions.
基金
supported by the Youth Science Foundation of the Maritime University of China(022261)
the Fundamental Research Funds for the Central Universities(2009QN064)
关键词
同位素效应
DCL
反应
盐酸
高频
氯
准经典轨迹法
替代产品
stereodynamics, quasi-classical trajectory, vector correlations, polarization-dependent differential cross-section, isotopiceffect
