Quasi-classical trajectory approach to the stereo-dynamics of the reaction F+HO→HF+O  

作　　者：Juan Zhao Yan Xu Xian Zhao QingTian Meng 

出　　处：《Science China Chemistry》2010年第4期927-932,共6页中国科学（化学英文版）

基　　金：supported by the National Natural Science Founda-tion of China (Grant No. 10574083);the Natural Science Foundation of Shandong Province of China (Grant No. Y2006A23);Partial financial support from the National Basic Research Program of China is also gratefully acknowledged (Grant No. 2006CB806000)

摘　　要：Quasi-classical trajectory (QCT) calculations are employed for the reaction F + HO(0,0)→HF + O based on the adiabatic potential energy surface (PES) of the ground 3A″triplet state. The average rotational alignment factor 【P2(j′·k)】 as a function of collision energy and the four polarization dependent generalized differential cross sections have been calculated in the center-of-mass (CM) frame, separately. The distribution P(θr) of the angle between k and j′, the distribution P(θr) of dihedral angle denoting k-k′-j′ correlation, and the angular distribution P(θr, Φr) of product rotational vectors in the form of polar plots are calculated as well. The effect of Heavy-Light-Heavy (HLH) mass combination and atom F’s relatively strong absorbability to charges on the alignment and the orientation of product molecule HF rotational angular momentum vectors j′ is revealed.Quasi-classical trajectory (QCT) calculations are employed for the reaction F + HO(0,0)→HF + O based on the adiabatic potential energy surface (PES) of the ground 3A″triplet state. The average rotational alignment factor <P2(j′·k)> as a function of collision energy and the four polarization dependent generalized differential cross sections have been calculated in the center-of-mass (CM) frame, separately. The distribution P(θr) of the angle between k and j′, the distribution P(θr) of dihedral angle denoting k-k′-j′ correlation, and the angular distribution P(θr, Φr) of product rotational vectors in the form of polar plots are calculated as well. The effect of Heavy-Light-Heavy (HLH) mass combination and atom F's relatively strong absorbability to charges on the alignment and the orientation of product molecule HF rotational angular momentum vectors j′ is revealed.

关 键 词：product polarization F + HO REACTION quasi-classical trajectory vector CORRELATIONS 

分 类 号：O6[理学—化学]