(共28页PPT)氢分子离子的变分.ppt

3.ThesolutionofABe-rbraR?TrialfunctionfortheMOofH2+Note:Weheasmanylinearbinationsasweheatomicorbitals,i.e.,{?1,…,?n}?{?1,…,?n}with

NoteSaa=Sbb=1anddefineHaa=Hbb=?(0)Hab=Hba=?(0)Sab=Sba=S?Sequlardeterminant

Yet,caremainsunknown!

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