Stereodynamics of the reactions: F+H_2/HD/HT→FH+H/D/T  

作　　者：迟晓琳 赵金峰 张永嘉 马凤才 李永庆 

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》2015年第5期313-317,共5页中国物理B（英文版）

基　　金：supported by the National Natural Science Foundation of China(Grant No.11474141);the Scientific Research Foundation for the Returned Overseas Chinese Scholars(Grant No.2014-1685);the Scientific Research Foundation for the Doctor 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)

摘　　要：Among many kinds of ways to study the properties of atom and molecule collision, the quasi-classical trajectory （QCT） method is an effective one to investigate the molecular reaction dynamics. QCT calculations have been carried out to investigate the stereodynamics of the reactions F ＋ H2/HD/HT→FH ＋ H/D/T, which proceed on the lowest-lying electronic states of the FH2 system based on the potential energy surface （PES） of the 1^ 2A＇ FH2 ground state. Although the QCT method cannot describe all quantum effects in the process of the reaction, it has unique advantages when facing a three-atoms system or complicated polyatomic systems. Differential cross sections （DCSs） and three angle distribution functions P（Or）, P（Фr）, P（Or, Фr） on the PES at the collision of 2.74 kcal/mol have been investigated. The isotope effect becomes more obvious with the reagent molecule H2 turning into HD and HT. P（θr, （Фr）, as the joint probability density function of both polar angles θr and Фr, can reflect the properties of three-dimensional dynamic more intuitively.Among many kinds of ways to study the properties of atom and molecule collision, the quasi-classical trajectory （QCT） method is an effective one to investigate the molecular reaction dynamics. QCT calculations have been carried out to investigate the stereodynamics of the reactions F ＋ H2/HD/HT→FH ＋ H/D/T, which proceed on the lowest-lying electronic states of the FH2 system based on the potential energy surface （PES） of the 1^ 2A＇ FH2 ground state. Although the QCT method cannot describe all quantum effects in the process of the reaction, it has unique advantages when facing a three-atoms system or complicated polyatomic systems. Differential cross sections （DCSs） and three angle distribution functions P（Or）, P（Фr）, P（Or, Фr） on the PES at the collision of 2.74 kcal/mol have been investigated. The isotope effect becomes more obvious with the reagent molecule H2 turning into HD and HT. P（θr, （Фr）, as the joint probability density function of both polar angles θr and Фr, can reflect the properties of three-dimensional dynamic more intuitively.

关 键 词：quasi-calssical trajectory STEREODYNAMICS potential energy surface isotope effect 

分 类 号：O561[理学—原子与分子物理]