Effects of a reagent’s rotational and vibrational excitations on reaction O(~3P) + H_2 (ν=0,3,j = 0,3,5,7,9,12,15) → OH+H  

作　　者：许增慧 宗福建 韩博然 董少华 刘建强 计峰 

机构地区：[1]School of Physics,Shandong University

出　　处：《Chinese Physics B》2012年第9期187-195,共9页中国物理B（英文版）

基　　金：Project supported by the National Natural Science Foundation of China (Grant Nos. 50972082 and 51072101);the Specialized Research Fund for the Doctoral Program of Higher Education of China (Grant No.20090131120077);the Natural Science Foundation of Shandong Province, China (Grant Nos. ZR2011EMM019 and ZR2012AM007)

摘　　要：To investigate the effect of a reagent＇s rotational and vibrational excitations on the stereo-dynamics of the reaction product, the title reaction is theoretically simulated using the quasi-classical trajectory （QCT） method on the 3A~ and 3Aq potentiM energy surfaces （PESs）. The reaction cross section is considered as the only scalar property in this work at four different collision energies. Furthermore the vector properties including two polarization-dependent differential cross sections （PDDCSs）, the angular distributions of product＇ rotational momentum are discussed at one fixed collision energy. Effects of reagents＇ rotational excitation on the reaction do exist regularly.To investigate the effect of a reagent＇s rotational and vibrational excitations on the stereo-dynamics of the reaction product, the title reaction is theoretically simulated using the quasi-classical trajectory （QCT） method on the 3A~ and 3Aq potentiM energy surfaces （PESs）. The reaction cross section is considered as the only scalar property in this work at four different collision energies. Furthermore the vector properties including two polarization-dependent differential cross sections （PDDCSs）, the angular distributions of product＇ rotational momentum are discussed at one fixed collision energy. Effects of reagents＇ rotational excitation on the reaction do exist regularly.

关 键 词：chemical stereo-dynamics quasi-classical trajectory calculation vector correlation ro- tational and vibrational excitations 

分 类 号：O561.4[理学—原子与分子物理]