典型文献
Chemical bonding in representative astrophysically relevant neutral,cation,and anion HCnH chains
文献摘要：
Most existing studies assign a polyynic and cumulenic character of chemical bonding in carbon-based chains relying on values of the bond lengths.Building on our recent work,in this paper we add further evidence on the limitations of such an analysis and demonstrate the significant insight gained via natural bond analysis.Presently reported results include atomic charges,natural bond order and valence indices obtained from ab initio computations for representative members of the astrophysically relevant neutral and charged HC2k/2k+1H chain family.They unravel a series of counter-intuitive aspects and/or help naive intuition in properly understanding microscopic processes,e.g.,electron removal from or electron attachment to a neutral chain.Demonstrating that the Wiberg indices adequately quantify the chemical bonding structure of the HC2k/2k+1H chains-while the often heavily advertised Mayer indices do not-represents an important message conveyed by the present study.
文献关键词：
中图分类号：
作者姓名：
Ioan Baldea
作者机构：
Theoretical Chemistry,Heidelberg University,Im Neuenheimer Feld 229,D-69120 Heidelberg,Germany
文献出处：
引用格式：
[1]Ioan Baldea-.Chemical bonding in representative astrophysically relevant neutral,cation,and anion HCnH chains)[J].中国物理B（英文版）,2022(12):166-178
A类：
astrophysically,HCnH,polyynic,cumulenic,HC2k,2k+1H,Demonstrating
B类：
Chemical,bonding,representative,relevant,neutral,cation,anion,chains,Most,existing,studies,assign,character,chemical,carbon,relying,values,lengths,Building,our,recent,work,this,paper,we,add,further,evidence,limitations,such,analysis,demonstrate,significant,insight,gained,via,natural,Presently,reported,results,include,atomic,charges,order,valence,indices,obtained,from,ab,initio,computations,members,charged,family,They,unravel,series,counter,intuitive,aspects,help,naive,intuition,properly,understanding,microscopic,processes,electron,removal,attachment,that,Wiberg,adequately,quantify,structure,while,often,heavily,advertised,Mayer,do,not,represents,important,message,conveyed,by,study
AB值：
0.616845
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