Tosignupforalerts,pleaseloginfirst.Ifyouneedanaccount,pleaseregisterhere
TosupportglobalresearchduringtheCOVID-19pandemic,AIPPublishingismakingourcontentfreelyavailabletoscientistswhoregisteronScitation.
Togainaccess,pleaseloginorcreateanaccountandthenclickheretoactivateyourfreeaccess.YoumustbeloggedintoScitationtoactivateyourfreeaccess.
Abinitioeffectivecorepotentialsformolecularcalculations.PotentialsforthetransitionmetalatomsSctoHg
AbstractAbinitioeffectivecorepotentials(ECP’s)havebeengeneratedtoreplacetheCoulomb,exchange,andcore‐orthogonalityeffectsofthechemicallyinertcoreelectroninthetransitionmetalatomsSctoHg.ForthesecondandthirdtransitionseriesrelativeECP’shavebeengeneratedwhichalsoincorporatethemass–velocityandDarwinrelativisticeffectsintothepotential.TheabinitioECP’sshouldfacilitatevalenceelectroncalculationsonmoleculescontainingtransition‐metalatomswithaccuraciesapproachingall‐electroncalculationsatafractionofthecomputationalcost.Analyticfitstothepotentialsarepresentedforuseinmulticenterintegralevaluation.Gaussianorbitalvalencebasissetsaredevelopedforthe(3d,4s,4p),(4d,5s,5p),and(5d,6s,6p)orbitalsofthefirst,second,andthirdtransitionseriesatoms,respectively.All‐electronandvalence‐electronatomicexcitationenergiesarealsocomparedforthelow‐lyingstatesofSc–Hg,andthevalence‐electroncalculationsarefoundtoreproducetheall‐electronexcitationenergies(typicallywithinafewtenthsofaneV).REFERENCES1.Y.S.LeeandA.D.McLean,J.Chem.Phys.76,735(1982).GoogleScholarScitation2.J.P.DesclauxandP.Pyykko,Chem.Phys.Lett.29,534(1974).GoogleScholarCrossref3.SeeRef.4foracompletediscussionofeffectivepotentialtechniquesupto1976.GoogleScholar4.L.R.Kahn,P.Baybutt,andD.G.Truhlar,J.Chem.Phys.65,3826(1976).GoogleScholarScitation5.(a)S.Topiol,J.W.Moskowitz,andC.F.Melius,J.Chem.Phys.68,2864(1978);GoogleScholarScitation
S.Topiol,J.W.Moskowitz,andC.F.Melius,70,3008(1979);,J.Chem.Phys., GoogleScholarScitation
S.Topiol,J.W.Moskowitz,C.F.Melius,M.D.Newton,andJ.Jafiri,CourantInstituteReportC00‐3077‐105,1976., GoogleScholar6.V.BonifacicandS.Huzinaga,J.Chem.Phys.60,2779(1974);GoogleScholarScitation
V.BonifacicandS.Huzinaga,62,1507,1509(1975);,J.Chem.Phys., GoogleScholarScitation
V.BonifacicandS.Huzinaga,64,956(1976).,J.Chem.Phys., GoogleScholarScitation7.J.C.Barthelat,P.K.Durand,andA.Serafini,Mol.Phys.33,159(1977).GoogleScholarCrossref8.A.K.Rappé,T.‐A.Smedley,andW.A.GoddardIII,J.Phys.Chem.85,1662(1981).GoogleScholarCrossref9.Y.S.Lee,W.C.Ermler,andK.S.Pitzer,J.Chem.Phys.67,5871(1977).GoogleScholar10.W.C.Ermler,Y.S.Lee,K.S.Pitzer,andN.W.Winter,J.Chem.Phys.69,976(1978).GoogleScholarScitation11.L.R.Kahn,R.H.Cowan,andP.J.Hay,J.Chem.Phys.68,2368(1978).GoogleScholarScitation12.P.J.Hay,W.R.Wadt,L.R.Kahn,andF.W.Bobrowicz,J.Chem.Phys.69,984(1978).GoogleScholarScitation13.P.HafnerandW.H.E.Schwarz,J.Phys.B11,217(1978).GoogleScholarCrossref14.S.H.Datta,C.S.Ewig,andJ.R.VanWazer,Chem.Phys.Lett.57,83(1978).GoogleScholarCrossref15.Y.IshikawaandG.L.Malli,FullyRelativisticEffectiveCorePotentials,NATOAdvancedStudyInstituteonRelativisticEffectsinAtoms,Molecules,andSolids,editedbyG.L.Malli(Plenum,NewYork,1983).GoogleScholar16.G.B.Bachelet,D.R.Hamann,andM.Schluter,Phys.Rev.B26,4199(1982).GoogleScholarCrossref17.L.McMurchieandE.R.Davidson,J.Comput.Phys.44,289(1981).GoogleScholarCrossref18.W.R.WadtandP.J.Hay,J.Chem.Phys.82,284(1985).GoogleScholarScitation19.P.A.Christiansen,Y.S.Lee,andK.S.Pitzer,J.Chem.Phys.71,4445(1979).GoogleScholarScitation20.D.R.Hamann,M.Schluter,andC.Chiang,Phys.Rev.Lett.43,1494(1979).GoogleScholarCrossref21.R.W.CowanandD.C.Griffin,J.Opt.Soc.Am.66,1010(1976).GoogleScholarCrossref22.W.C.Ermler,Y.S.Lee,P.A.Christiansen,andK.S.Pitzer,Chem.Phys.Lett.81,70(1981).GoogleScholarCrossref23.W.J.StevensandM.Krauss,Chem.Phys.Lett.86,320(1982);GoogleScholarCrossref
W.J.StevensandM.Krauss,J.Chem.Phys.76,3834(1982)., GoogleScholarScitation24.J.S.Cohen,W.R.Wadt,andP.J.Hay,J.Chem.Phys.71,2955(1978).GoogleScholarScitation25.W.R.Wadt,Chem.Phys.Lett.89,245(1982).GoogleScholarCrossref26.R.L.MartinandP.J.Hay,J.Chem.Phys.75,4539(1981).GoogleScholarScitation27.A.K.Rappé,T.Smedley,andW.A.GoddardIII,J.Phys.Chem.85,2607(1981).GoogleScholarCrossref28.P.J.HayandW.R.Wadt,J.Chem.Phys.82,299(1984).GoogleScholarScitation29.A.J.H.Wachters,J.Chem.Phys.52,1033(1970).GoogleScholarScitation30.P.J.Hay,J.Chem.Phys.66,4377(1977).GoogleScholarScitation©1985AmericanInstituteofPhysics.false
PleaseNote:ThenumberofviewsrepresentsthefulltextviewsfromDecember2016todate.ArticleviewspriortoDecember2016arenotincluded.
