ELECTRONIC-STRUCTURE AND OPTICAL-SPECTRA OF TRANSITION-METAL COMPLEXES BY THE EFFECTIVE HAMILTONIAN METHODстатья
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Дата последнего поиска статьи во внешних источниках: 18 июля 2013 г.
Аннотация:A semiempirical effective Hamiltonian treatment is proposed for transition metal complexes, taking into account d-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 reproduce d-d-excitation spectra of a number of octahedral MF6(4-) (M = Mn, Fe, Co, Ni) anions, Mn(FH)62+ cation, CoCl64- anion, and a tetrahedral CoCl42- anion. The values of the parameters are reasonable, thus confirming the validity of the proposed scheme.