典型文献
Six-Dimensional State-to-State Quantum Dynamics of H2/D2 Scattering from Cu(100):Validity of Site-Averaging Model
文献摘要：
Six-dimensional quantum dynamics calculations for the state-to-state scattering of H2/D2 on the rigid Cu(100)surface have been carried out using a time-dependent wave packet approach,based on an ac-curate neural network potential en-ergy surface fit for thousands of density functional theory data com-puted with the optPBE-vdW den-sity functional.The present results are compared with previous theoret-ical and experimental ones regarding to the rovibrationally(in)elastic scattering of H2 and D2 from Cu(100).In particular,we test the validity of the site-averaging approximation in this system by which the six-dimensional(in)elastic scattering probabilities are compared with the weighted average of four-dimensional results over fifteen fixed sites.Specifically,the site-averaging model reproduces vibrationally elastic scattering probabilities quite well,though less well for vibrationally inelastic results at high energies.These results support the use of the site-averaging model to reduce computational costs in future investigations on the state-to-state scattering dynamics of heavy diatomic or polyatomic molecules from metal surfaces,where full-dimensional calculations are too expensive.
文献关键词：
中图分类号：
作者姓名：
Liang Zhang;Lingjun Zhu;Bin Jiang
作者机构：
Department of Chemical Physics,Key Laboratory of Surface and Interface Chemistry and Energy Catal-ysis of Anhui Higher Education Institutes,University of Science and Technology of China,Hefei 230026,China
文献出处：
引用格式：
[1]Liang Zhang;Lingjun Zhu;Bin Jiang-.Six-Dimensional State-to-State Quantum Dynamics of H2/D2 Scattering from Cu(100):Validity of Site-Averaging Model)[J].化学物理学报（英文版）,2022(01):143-152
A类：
Validity,optPBE,rovibrationally,vibrationally,polyatomic
B类：
Six,Dimensional,State,Quantum,Dynamics,H2,D2,Scattering,from,Site,Averaging,Model,dimensional,quantum,dynamics,calculations,state,scattering,rigid,have,been,carried,out,using,dependent,wave,packet,approach,curate,neural,network,potential,ergy,fit,thousands,density,functional,theory,data,puted,vdW,present,results,compared,previous,theoret,experimental,ones,regarding,In,particular,test,validity,averaging,approximation,this,system,by,which,six,probabilities,weighted,average,four,over,fifteen,fixed,sites,Specifically,model,reproduces,quite,well,though,less,inelastic,high,energies,These,support,use,reduce,computational,costs,future,investigations,heavy,diatomic,molecules,metal,surfaces,where,full,too,expensive
AB值：
0.540269
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