典型文献
Accurate Quantum Dynamics of the Simplest Isomerization System Involving Double-H Transfer
文献摘要：
We perform accurate quantum dy-namics calculations on the iso-merization of vinylidene-acetylene.Large-scale parallel computations are accomplished by an efficient the-oretical scheme developed by our group,in which the basis functions are customized for the double-H transfer process.The A'1 and B"2 vinylidene and delocalization states are obtained.The peaks recently observed in the cryo-SEVI spectra are analyzed,and very good agreement for the energy levels is achieved between theory and experiment.The discrepancies of energy levels between our calculations and recent experimental cryo-SEVI spectra are of similar magnitudes to the experimental error bars,or≤30 cm-1 excluding those involving the exci-tation of the CCH2 scissor mode.A kind of special state,called the isomerization state,is revealed and reported,which is characterized by large probability densities in both vinyli-dene and acetylene regions.In addition,several states dominated by vinylidene character are reported for the first time.The present work would contribute to the understanding of the double-H transfer.
文献关键词：
中图分类号：
作者姓名：
Jia Luo;Jianwei Cao;Hao Liu;Wensheng Bian
作者机构：
Beijing National Laboratory for Molecular Sciences,Institute of Chemistry,Chinese Academy of Sciences,Beijing 100190,China;School of Chemical Sciences,University of Chinese Academy of Sciences,Beijing 100049,China
文献出处：
引用格式：
[1]Jia Luo;Jianwei Cao;Hao Liu;Wensheng Bian-.Accurate Quantum Dynamics of the Simplest Isomerization System Involving Double-H Transfer)[J].化学物理学报（英文版）,2022(01):185-192
A类：
Simplest,SEVI,CCH2,vinyli,dene
B类：
Accurate,Quantum,Dynamics,Isomerization,System,Involving,Double,Transfer,We,perform,accurate,quantum,dy,calculations,vinylidene,acetylene,Large,scale,parallel,computations,are,accomplished,by,efficient,oretical,scheme,developed,our,group,which,basis,functions,customized,double,transfer,process,delocalization,states,obtained,peaks,recently,observed,cryo,spectra,analyzed,very,good,agreement,energy,levels,achieved,between,theory,discrepancies,experimental,similar,magnitudes,error,bars,excluding,those,involving,exci,scissor,mode,kind,special,called,isomerization,revealed,reported,characterized,large,probability,densities,both,regions,addition,several,dominated,first,present,work,would,contribute,understanding
AB值：
0.564807
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