Abstract
A perturbational formalism developed previously is applied to a 3-center 4-electron model of superexchange interaction. Both Löwdin's orthogonalized basis and biorthogonal basis set constructed from nonorthogonal atomic orbitals are used to obtain the exchange parameter and results are compared with complete configuration interaction calculations. The model shows ferromagnetic coupling for bond angles around 90° and an antiferromagnetic one for large and small angles. This qualitative feature is independent of the type of calculation and coincides with the results obtained by Van Kalkeren et al. based on several other methods. Simplified revisions of the perturbational formula are examined.
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