Theoretical study of stereodynamics for the N+H_2/D_2/T_2 reactions  

作　　者：李永庆 赵金峰 张永嘉 迟晓琳 丁勇 马凤才 

机构地区：[1]Department of Physics, Liaoning University [2]State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences

出　　处：《Chinese Physics B》2014年第12期138-142,共5页中国物理B（英文版）

基　　金：Project supported by the National Natural Science Foundation of China(Grant Nos.11474141 and 11274149);the Program of Shenyang Key Laboratory of Optoelectronic Materials and Technology,China(Grant No.F12-254-1-00);the Scientific Research Foundation for Doctors of Liaoning University;the Special Fund Based Research New Technology of Methanol Conversion and Coal Instead of Oil;the China Postdoctoral Science Foundation(Grant No.2014M550158);the Program for Liaoning Excellent Talents in University(Grant No.LJQ2014001)

摘　　要：The effects of isotopic variants on stereodynamic properties for the title reactions have been investigated using a quasi-classical trajectory method based on the first excited state NH2（I^2A＇） potential energy surface [Li Y Q and Varandas A J C 2010 J. Phys. Chem. A 114 9644]. The forward–backward symmetry scattering of the differential cross section can be observed, which demonstrates that all these reactions follow the insertion mechanism. Three angle distribution functions P（θr）, P（φr）, and P（θr, φr） with different collision energies and target molecules H2/D2/T2 are calculated. It is shown that the product rotational angular momentum is not only aligned, but also oriented along the direction perpendicular to the scattering plane. The title reaction is mainly governed by the ＂in-plane＂ mechanism through the calculated distribution function P（θr, φr）. The observable influences on the rotational polarization of the product by the isotopic substitution of H/D/T can be demonstrated.The effects of isotopic variants on stereodynamic properties for the title reactions have been investigated using a quasi-classical trajectory method based on the first excited state NH2（I^2A＇） potential energy surface [Li Y Q and Varandas A J C 2010 J. Phys. Chem. A 114 9644]. The forward–backward symmetry scattering of the differential cross section can be observed, which demonstrates that all these reactions follow the insertion mechanism. Three angle distribution functions P（θr）, P（φr）, and P（θr, φr） with different collision energies and target molecules H2/D2/T2 are calculated. It is shown that the product rotational angular momentum is not only aligned, but also oriented along the direction perpendicular to the scattering plane. The title reaction is mainly governed by the ＂in-plane＂ mechanism through the calculated distribution function P（θr, φr）. The observable influences on the rotational polarization of the product by the isotopic substitution of H/D/T can be demonstrated.

关 键 词：quasi-classical trajectory method STEREODYNAMICS potential energy surface product polarization 

分 类 号：O643.1[理学—物理化学]