(10页PPT)分子轨道理论及分子轨道的种类.pptVIP

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(10页PPT)分子轨道理论及分子轨道的种类.ppt

Schr?dingerequation:Wefunction:Hamiltonoperator:One-electronwefunctionsandeigenequation:§2Molecularorbitaltheoryanddiatomicmolecules1.Molecularorbital(MO)theorya.Mean-Fieldapproximation:Everyelectroninamoleculeissupposedtomoveinaneragepotentialfieldexertedbythenucleiandotherelectrons.Thestateofelectronicanbedescribedbytheso-calledone-electronwefunction?i.(IndependentElectronApproximation)!Meanfieldexertedonei

Hamiltonoperatorforan-electronmoleculeuponBorn-OppenheimerApproximationMeanfieldexertedbyallnucleiandothe

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