Quasi-classical trajectory study of H+LiH（v=0,1,2,j=0）→Li+H2 reaction on a new global potential energy surface  

作　　者：Yu-Liang Wang De-Zhi Su Cun-Hai Liu Hui Li 王玉良;宿德志;刘存海;李慧(School of Basic Sciences for Aviation, Naval Aviation University)

机构地区：[1]School of Basic Sciences for Aviation, Naval Aviation University

出　　处：《Chinese Physics B》2019年第8期105-111,共7页中国物理B（英文版）

摘　　要：Quasi-classical trajectory(QCT)calculations are reported for the H+LiH(v=0-2,j=0)→Li+H2 reaction on a new ground electronic state global potential energy surface(PES)of the LiH2 system.Reaction probability and integral cross sections(ICSs)are calculated for collision energies in the range of 0 eV-0.5 eV.Reasonable agreement is found in the comparison between present results and previous available theoretical results.We carried out statistical analyses with all the trajectories and found two main distinct reaction mechanisms in the collision process,in which the stripping mechanism(i.e.,without roaming process)is dominated over the collision energy range.The polarization dependent differential cross sections(PDDCSs)indicate that forward scattering dominates the reaction due to the dominated mechanism.Furthermore,the reactant vibration leads to a reduction of the reactivity because of the barrierless and attractive features of PES and mass combination of the system.Quasi-classical trajectory（QCT） calculations are reported for the H+LiH（v = 0–2, j = 0）→Li+H2 reaction on a new ground electronic state global potential energy surface（PES） of the LiH2 system. Reaction probability and integral cross sections（ICSs） are calculated for collision energies in the range of 0 eV–0.5 eV. Reasonable agreement is found in the comparison between present results and previous available theoretical results. We carried out statistical analyses with all the trajectories and found two main distinct reaction mechanisms in the collision process, in which the stripping mechanism（i.e., without roaming process） is dominated over the collision energy range. The polarization dependent differential cross sections（PDDCSs） indicate that forward scattering dominates the reaction due to the dominated mechanism. Furthermore,the reactant vibration leads to a reduction of the reactivity because of the barrierless and attractive features of PES and mass combination of the system.

关 键 词：quasi-classical TRAJECTORY H+LiH VIBRATIONAL excitation REACTION dynamics 

分 类 号：P148[天文地球—天体物理]