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1、Z.Phys.D42,135–143(1997)ZEITSCHRIFTFURPHYSIKD¨cSpringer-Verlag1997Pauling'sresonatingvalencebondtheoryofmetals:somestudiesonlithiumclustersJ.R.Mohallem1,R.O.Vianna1,A.D.Quintao˜1,A.C.Pavao˜2,R.McWeeny31DepartamentodeF´ısica,InstitutodeCienciasExatas,UniversidadeFederal
2、deMinasGerais,C.P.702,30161-970BeloHorizonte,MG,Brazilˆ(e-mail:Rachid@tapajos.fisica.ufmg.br)2DepartamentodeQu´ımicaFundamental,UniversidadeFederaldePernambuco,50740-540Recife,Pe,Brazil3DipartimentodiChimicaeChimicaIndustriale,UniversitadiPisa,ViaRisorgimento35,I-56100P
3、isa,Italy`Received:15April1997Abstract.WereportforthefirsttimefullyabinitiovalenceintroduceanRVBexplanationofsomepropertiesofmetalbond(VB)calculationswithexplicituseoftheunsynchro-clusters,andfinallydiscusstheimplicationsofourresults.nizedresonancestructuresintroducedbyP
4、auling[1].WeThemainpremisesofPauling'sapproachareasfollows:showthatresonanceinvolvingthesestructureslargelyde-1.Inmetalstheatomspossessanorbitalfreetoreceiveelec-terminesthestabilityandconformationoftheLi4clustertrons,themetallicorbital,inadditiontothoseoccupiedbyandpl
5、aysacentralroleinaVBexplanationofthe3-centerbondingelectronsandunsharedelectronpairs.2.Inaddi-bondsinplanaralkaliclusters.Thetheorycanmakequalita-tiontothesynchronizedresonanceamongtheusualcovalenttivepredictionsonthebehaviourofgeneralmetallicclusters,Kekuletypestructu
6、res(whichalwaysshowbondsbetween´andcanrelatestabilityandconformationtoelectronicstruc-alternativepairsofatomsandinwhichdisplacementofoneture,thusindicatingtheoriginofmagicnumbers.Thisfirstlinkimpliesthesimultaneousdisplacementofanother)thereabinitiotestofPauling'sresona
7、tingVBtheoryconfirmsthecanbeunsynchronizedresonanceinwhichthesameatom,importanceofthemetallicorbitalandthecovalentcharacterbyinvokingthemetallicorbital,canacquiretwoelectron-ofthemetal-metalbond.pairbondsi.e.gainasecondlinkwithoutlosingthefirst:thenewstructureswillberefe
8、rredtoasPaulingstructures.3.PACS:31.10.+z;31.20.Rx;36.40+d;71.10+xBytheprincipleofelectroneutralitynetchargeshigherth
