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1、REVIEWpubs.acs.org/CRClassicalValenceBondApproachbyModernMethods,††,‡,§WeiWu,*PeifengSu,SasonShaik,*andPhilippeC.Hiberty*†TheStateKeyLaboratoryofPhysicalChemistryofSolidSurfaces,FujianProvincialKeyLaboratoryofTheoreticalandComputationalChemistry,andCollegeofChemistryandChemicalEng
2、ineering,XiamenUniversity,Xiamen,Fujian361005,China‡InstituteofChemistryandTheLiseMeitner-MinervaCenterforComputationalQuantumChemistry,TheHebrewUniversity,Jerusalem91904,Israel§LaboratoiredeChimiePhysique,GroupedeChimieTheorique,CNRSUMR8000,UniversitedeParis-Sud,91405OrsayCede
3、x,FranceCONTENTS3.5.1.MagnitudeofHyperconjugationin1.Introduction7557Ethane75761.1.FamilyofClassicalValenceBondMethods75593.5.2.PhysicalOriginoftheSaytzeffRule75772.AbInitioValenceBondMethods75603.5.3.Tetrahedranyltetrahedrane75782.1.TheoreticalBackground75603.6.VBSCFandBLWApplicat
4、ionstoAromaticity75783.6.1.EnergeticMeasureofAromaticityand2.2.VBMethodsoftheHLSPType7561Antiaromaticity75792.2.1.VBSCFMethod75613.6.2.Cyclopropane:TheoreticalStudyof2.2.2.BOVBMethod7561σ-Aromaticity75792.2.3.VBCIMethod75623.7.ElectronicStructureofConjugatedMolecules75802.2.4.VBPT
5、2Method75632+3.7.1.GroundStatesofS2N2andS475802.3.Add-Ons:VBMethodsfortheSolutionPhase75643.7.2.σ-andπ-AromaticDianionAl2758142.3.1.VBPCMMethod75644.AlgorithmAdvancesinabInitioVBMethods75822.3.2.VBSMMethod75654.1.VBWaveFunctionandHamiltonianMatrix75822.3.3.CombinedVB/MMMethod7565
6、4.2.OrbitalOptimizationintheVBSCFProcedure75822.4.MolecularOrbitalMethodsThatProvide4.3.Spin-FreeFormofVBTheory7583Valence-Bond-TypeInformation75664.4.Paired-Permanent-DeterminantApproach75832.4.1.BLWMethod75664.5.DirectVBSCF/BOVBAlgorithm75842.4.2.MOVBMethod75665.CurrentCapabilit
7、iesofabInitioVBMethods75843.Applications75676.ConcludingRemarks75863.1.AccuracyofModernVBMethods7567Appendix:SomeAvailableVBSoftware75863.2.ChemicalReactivity7567XMVBProgram75863.2.1.HydrogenAbstractionReactions7568TURTLESoftware75863.2.2.SN2ReactionsintheGasPhase7569VB2000Softwar
8、e75873.2.3.SN2ReactionsintheAqueo
