Isotopic Effects on Stereodynamics of the C^+ + H_2→CH^+ + H Reaction  

作　　者：郭璐 杨云帆 范晓星 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：《Communications in Theoretical Physics》2017年第5期549-553,共5页理论物理通讯（英文版）

基　　金：Supported by the National Natural Science Foundation of China under Grant Nos.11474141,11274149,11544015;the Program for Liaoning Excellent Talents in University under Grant No.LJQ2015040;the Scientific Research Foundation for the Returned Overseas Chinese Scholars,State Education Ministry(2014-1685)

摘　　要：The effects of isotope substitution on stereodynamic properties for the reactions C^+ + H_2/HD/HT →CH^+ + H/D/T have been studied applying a quasi classical trajectory method occurring on the new ground state CH_2^+ potential energy surface [J. Chem. Phys. 142(2015) 124302]. In the center of mass coordinates applying the quasi classical trajectory method to investigate the orientation and the alignment of the product molecule. Differential cross section and three angle distribution functions P(θ_r), P(ф_r), P(θ_r, ф_r) on the potential energy surface that fixed the collision energy with a value is 40 kcal/mol have been studied. The isotope effect becomes more and more important with the reagent molecules H_2 changing into HD and HT. P(θ_r, ф_r) as the joint probability density function of both polar angles θ_r and ф_r, which can illustrate more detailed dynamics information. The isotope effect is obvious influence on the properties of stereodynamics in the reactions of C^+ + H_2/HD/HT → CH^+ + H/D/T.

关 键 词：isotope effect quasi classical trajectory vector correlation stereodynamic ground state CH2＋ potential energy surface 

分 类 号：O643.1[理学—物理化学]