资源描述：
《Conceptual Density Functional Theory.pdf》由会员上传分享，免费在线阅读，更多相关内容在学术论文-天天文库。
1、Chem.Rev.2003,103,1793-18731793ConceptualDensityFunctionalTheoryP.Geerlings,*,†F.DeProft,†andW.Langenaeker‡EenheidAlgemeneChemie,FaculteitWetenschappen,VrijeUniversiteitBrussel(VUB),Pleinlaan2,1050Brussels,Belgium,andDepartmentofMolecularDesignandChemoinform
2、atics,JanssenPharmaceuticaNV,Turnhoutseweg30,B-2340Beerse,BelgiumReceivedApril2,2002Contents3.ComparisonofIntermolecularReactivity1849SequencesI.Introduction:ConceptualvsFundamentaland17934.ExcitedStates1857ComputationalAspectsofDFTD.ClustersandCatalysis1858
3、II.FundamentalandComputationalAspectsofDFT1795V.Conclusions1860A.TheBasicsofDFT:TheHohenberg-Kohn1795VI.GlossaryofMostImportantSymbolsand1860TheoremsAcronymsB.DFTasaToolforCalculatingAtomicand1796VII.Acknowledgments1861MolecularProperties:TheKohn-ShamEquatio
4、nsVIII.NoteAddedinProof1862C.ElectronicChemicalPotentialand1797IX.References1865Electronegativity:BridgingComputationalandConceptualDFTIII.DFT-BasedConceptsandPrinciples1798I.Introduction:ConceptualvsFundamentalandA.GeneralScheme:Nalewajski’sCharge1798Comput
5、ationalAspectsofDFTSensitivityAnalysisB.ConceptsandTheirCalculation1800Itisanunderstatementtosaythatthedensity1.ElectronegativityandtheElectronic1800functionaltheory(DFT)hasstronglyinfluencedtheChemicalPotentialevolutionofquantumchemistryduringthepast152.Glo
6、balHardnessandSoftness1802years;thetermªrevolutionalizedºisperhapsmore3.TheElectronicFukuiFunction,Local1807appropriate.BasedonthefamousHohenbergandKohntheorems,1DFTprovidedasoundbasisfortheSoftness,andSoftnessKernel4.LocalHardnessandHardnessKernel1813develo
7、pmentofcomputationalstrategiesforobtain-5.TheMolecularShapeFunctionsSimilarity1814inginformationabouttheenergetics,structure,and6.TheNuclearFukuiFunctionandIts1816propertiesof(atomsand)moleculesatmuchlowerDerivativescoststhantraditionalabinitiowavefunctionte
8、ch-7.Spin-PolarizedGeneralizations1819niques.EvidenceªparexcellenceºisthepublicationofKochandHolthausen'sbook,Chemist'sGuideto8.SolventEffects1820DensityFunctionalTheory,2in2000,offeringan9.Time
