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New Method for Determining Semiempirical Onehyphen;Center Coulomb Repulsion Integrals

机译:New Method for Determining Semiempirical Onehyphen;Center Coulomb Repulsion Integrals

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Utilizing the ``coremdash;peel'' approximation for atoms and assuming that correlation errors in orbital calculations of potential energy are independent of orbital exponents, a model is devised for assessing the ``true'' repulsion energy associated with a twohyphen;electron wavefunction (geminal). For twohyphen;electron atoms, results corresponding to the integral (1s1s:1s1s), but with correlation, conform to experiment within 0.01 eV. Values are also obtained for the integrals corresponding to (2p2p:2p2p) in boron to fluorine in various valence states.

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