摘要
The vector correlation between products and reagents for reaction O（3P）＋HCl→OH＋Cl is studied using a quasi- classical trajectory （QCT） method on the benchmark potential energy surface of the ground 3A″ state [Ramachandran and Peterson, J. Chem. Phys. 119 （2003） 9550]. The generalised differential cross section （2π/σ）（dσ00/dwt） is presented in the centre of mass frame. The distribution of dihedral angles, P（Фr）, and the distribution of angles between k and j′, P（θr）, are calculated. The influence of the collision energy and the influence of the reagent rotation and vibration on the product polarization are studied in the present work. The calculated results indicate that the rotational polarization of product molecule is almost independent of collision energy but sensitive to the reagent rotation and vibration. product rotational polarization, vector correlations, differential cross sections, quasi- classical trajectory
The vector correlation between products and reagents for reaction O（3P）＋HCl→OH＋Cl is studied using a quasi- classical trajectory （QCT） method on the benchmark potential energy surface of the ground 3A″ state [Ramachandran and Peterson, J. Chem. Phys. 119 （2003） 9550]. The generalised differential cross section （2π/σ）（dσ00/dwt） is presented in the centre of mass frame. The distribution of dihedral angles, P（Фr）, and the distribution of angles between k and j′, P（θr）, are calculated. The influence of the collision energy and the influence of the reagent rotation and vibration on the product polarization are studied in the present work. The calculated results indicate that the rotational polarization of product molecule is almost independent of collision energy but sensitive to the reagent rotation and vibration. product rotational polarization, vector correlations, differential cross sections, quasi- classical trajectory
基金
Project supported by the National Natural Science Foundation of China(Grant Nos.10474060 and 10504017)
the Natural Science Foundation of Shandong Province,China(Grant No.2007A05)
