Time-Dependent Quantum Wave Packet Calculation for Reaction S-(^(2)P)+H_(2)(^(1)∑_(g)^(+))→SH-(^(1)∑)+H(^(2)S) on Ab Initio Potential Energy Surface  

基于从头算势能面对S-(^(2)P)+H_(2)(^(1)∑_(g)^(+))→SH-(^(1)∑)+H(^(2)S)反应的量子含时波包计算

作　　者：Hong-yu Ma Cheng-yuan Zhang Yu-zhi Song Feng-cai Ma Yong-qing Li 马宏宇;张成园;宋玉志;马凤才;李永庆(辽宁大学物理学院,沈阳110036;山东师范大学光场调控与应用协同创新中心,济南250358)

机构地区：[1]Department of Physics,Liaoning University,Shenyang 110036,China [2]Collaborative Innovation Center of Light Manipulations and Applications,Shandong Normal University,Jinan 250358,China

出　　处：《Chinese Journal of Chemical Physics》2022年第2期338-344,I0003,共8页化学物理学报（英文）

基　　金：supported by Liao Ning Revitalization Talents Program(No.XLYC2007094);the Liaoning Bai Qian Wan Talents Program,the Natural Science Foundation of Liaoning Province(No.2020-BS083);the National Natural Science Foundation of China(No.11874241)。

摘　　要：The time-dependent wave packet propagation method was applied to investigate the dynamic behaviours of the reaction S-(^(2)P)+H_(2)(^(1)∑_(g)^(+))→SH-(^(1)∑)+H(^(2)S)based on the electronic ground state(^(2)A′)potential energy surface of the SH_(2)-ionic molecule.The collision energy dependent reaction probabilities and integral cross sections are obtained.The numerical results suggest that there are significant oscillation structures over all the studied range of the collision energies.The vibrational excitation and rotational excitation of the diatomic reagent H_(2) promote the reactivity significantly as suggested by the numerical total reaction probabilities with the initial rotational quantum number of j=0,2,4,6,8,10,and the vibrational quantum number v=0,1,2,3,4.The numerical integral cross sections are quite consistent with the experimental data reported in previous work.

关 键 词：Potential energy surface Time-dependent wave packet Reaction probability Integral cross section 

分 类 号：O643.1[理学—物理化学]