论文信息 - Ab initio molecular orbital calculations of effective exchange integrals between transition metal ions

Ab initio molecular orbital calculations of effective exchange integrals between transition metal ions

Abstract A theory is presented to calculate the effective exchange integrals ( J ab ) for exchange-coupled metal clusters on the basis of the spin-projected unrestricted Hartree-Fock (PUHF) molecular orbital method. It is applied to the calculation of the effective exchange integrals for binuclear transition metal complexes such as μ-oxo dimers. The signs and magnitudes of the J ab values thus calculated are found to be compatible with the observed data.

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