High-spin-low-spin transitions in Fe(II) complexes by effective Hamiltonian method

摘要: 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 fully correlated d-electrons and Slater determinant ligand MOs instead conventional Hartree-Fock single built molecular orbitals spread over entire complex. approach allowed us to explicitly take into account d-electron correlations, weak covalence metal-ligand bonds, electronic structure ligands. cooperativity effects HS-LS occurring crystals are briefly discussed contribution from Coulomb forces intermolecular interaction responsible for estimated.