Effects of collision energy and rotational quantum number on stereodynamics of the reactions:H(~2S)+NH(v=0,j=0,2,5,10)→N(~4S)+H_2  

作　　者：王伟 于永江 赵刚 杨传路 

机构地区：[1]School of Physics and Optoelectronic Engineering, Ludong University

出　　处：《Chinese Physics B》2016年第8期132-139,共8页中国物理B（英文版）

基　　金：supported by the Natural Science Foundation of Shandong Province,China(Grant No.2016ZRB01066);the University Student’s Science and Technology Innovation Fund of Ludong University,China(Grant No.131007)

摘　　要：The stereodynamical properties of H（^2S） ＋ NH（v = 0,j = 0,2,5,10）→N（^4S） ＋ H2 reactions are studied in this paper by using the quasi-classical trajectory（QCT） method with different collision energies on the double many-body expansion（DMBE） potential energy surface（PES）（Poveda L A and Varandas A J C 2005 Phys.Chem.Chem.Phys.7 2867）.In a range of collision energy from 2 to 20 kcal/mol,the vibrational rotational quantum numbers of the NH molecules are specifically investigated on v = 0 and j = 0,2,5,10 respectively.The distributions of P（θr）,P（φr）,P（θr,φr）,（2π/σ）（dσ（00）/dωt）differential cross-section（DCSs） and integral cross-sections（ICSs） are calculated.The ICSs,computed for collision energies from 2 kcal/mol to 20 kcal/mol,for the ground state are in good agreement with the cited data.The results show that the reagent rotational quantum number and initial collision energy both have a significant effect on the distributions of the k-j＇,the k-k＇-j＇,and the k-k＇ correlations.In addition,the DCS is found to be susceptible to collision energy,but it is not significantly affected by the rotational excitation of reagent.The stereodynamical properties of H（^2S） ＋ NH（v = 0,j = 0,2,5,10）→N（^4S） ＋ H2 reactions are studied in this paper by using the quasi-classical trajectory（QCT） method with different collision energies on the double many-body expansion（DMBE） potential energy surface（PES）（Poveda L A and Varandas A J C 2005 Phys.Chem.Chem.Phys.7 2867）.In a range of collision energy from 2 to 20 kcal/mol,the vibrational rotational quantum numbers of the NH molecules are specifically investigated on v = 0 and j = 0,2,5,10 respectively.The distributions of P（θr）,P（φr）,P（θr,φr）,（2π/σ）（dσ（00）/dωt）differential cross-section（DCSs） and integral cross-sections（ICSs） are calculated.The ICSs,computed for collision energies from 2 kcal/mol to 20 kcal/mol,for the ground state are in good agreement with the cited data.The results show that the reagent rotational quantum number and initial collision energy both have a significant effect on the distributions of the k-j＇,the k-k＇-j＇,and the k-k＇ correlations.In addition,the DCS is found to be susceptible to collision energy,but it is not significantly affected by the rotational excitation of reagent.

关 键 词：quasi-classical trajectory method STEREODYNAMICS potential energy surface vector correlation 

分 类 号：O561.5[理学—原子与分子物理]