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• W1993933185 abstract "The high-spin-low-spin (HS-LS) transition in iron(II) complexes was studied by the recently developed quantum chemical effective Hamiltonian method. This method uses a trial wave function which is an antisymmetrized product of the fully correlated function of d-electrons and of the Slater determinant of the ligand MOs instead of the conventional Hartree-Fock single determinant trial wave function built of the molecular orbitals spread over an entire complex. This approach allowed us to explicitly take into account the d-electron correlations, the weak covalence of the metal-ligand bonds, and the electronic structure of the ligands. The cooperativity effects in the HS-LS transition occurring in the crystals are briefly discussed and the contribution from the Coulomb forces to the intermolecular interaction responsible for the cooperativity is estimated." @default.
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• W1993933185 date "1995-04-01" @default.
• W1993933185 modified "2023-09-30" @default.
• W1993933185 title "High-spin-low-spin transitions in Fe(II) complexes by effective Hamiltonian method" @default.
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• W1993933185 doi "https://doi.org/10.1016/0301-0104(94)00410-c" @default.
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