典型文献
Time-Dependent Quantum Wave Packet Calculation for Reaction S-(2P)+H2(1∑+g)→SH-(1∑)+H(2S)on Ab Initio Potential Energy Surface
文献摘要：
The time-dependent wave packet propagation method was applied to investigate the dynamic behaviours of the reaction S-(2P)+H2(1Σ+g)→SH-(1∑)+H(2S)based on the electronic ground state(2A')potential energy surface of the SH2-ionic molecule.The collision energy dependent reaction probabilities and integral cross sections are obtained.The numerical re-sults suggest that there are significant oscil-lation structures over all the studied range of the collision energies.The vibrational excita-tion and rotational excitation of the diatomic reagent H2 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.
文献关键词：
中图分类号：
作者姓名：
Hong-yu Ma;Cheng-yuan Zhang;Yu-zhi Song;Feng-cai Ma;Yong-qing Li
作者机构：
Department of Physics,Liaoning University,Shenyang 110036,China;Collaborative Innovation Center of Light Manipulations and Applications,Shandong Normal Univer-sity,Jinan 250358,China
文献出处：
引用格式：
[1]Hong-yu Ma;Cheng-yuan Zhang;Yu-zhi Song;Feng-cai Ma;Yong-qing Li-.Time-Dependent Quantum Wave Packet Calculation for Reaction S-(2P)+H2(1∑+g)→SH-(1∑)+H(2S)on Ab Initio Potential Energy Surface)[J].化学物理学报（英文版）,2022(02):338-344
A类：
Initio
B类：
Time,Dependent,Quantum,Wave,Packet,Calculation,Reaction,2P,+H2,+g,2S,Ab,Potential,Energy,Surface,dependent,wave,packet,propagation,method,was,applied,investigate,dynamic,behaviours,reaction,electronic,ground,state,2A,potential,energy,surface,SH2,ionic,molecule,collision,probabilities,integral,cross,sections,are,obtained,numerical,sults,that,there,oscil,structures,over,all,studied,range,energies,vibrational,rotational,excitation,diatomic,reagent,promote,reactivity,significantly,suggested,by,total,initial,quantum,number,quite,consistent,experimental,data,reported,previous,work
AB值：
0.593437
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