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Electronic Structure and Optical Spectra of Transition Metal Complexes via the Effective Hamiltonian Method
Abstract and Figures
A semiempirical effective Hamiltonian treatment is proposed for transition metal complexes, taking into accountd-electron correlations, weak covalency of the metal-ligand bonds and the electronic structure of the ligand sphere. The technique uses the variation wave function which differs from the usual Hartree-Fock antisymmetrized product of molecular orbitals extended over the whole complex. The scheme is implemented and parameters describing the metal-ligand interactions are adjusted to reproduced-d-excitation spectra of a number of octahedral MF 64− (M=Mn, Fe, Co, Ni) anions, Mn(FH) 62+ cation, CoCl 64− anion, and a tetrahedral CoCl 42− anion. The values of the parameters are reasonable, thus confirming the validity of the proposed scheme.
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