EFFECTIVE HAMILTONIAN-CRYSTAL FIELD ON THE INDO LEVEL - CALCULATIONS OF D-D SPECTRA OF SOME IRON(II) COMPOUNDS

The effective Hamiltonian-crystal field (EHCF) method was implemented on the INDO level of approximation. The SINDO1 method was used for the description of the ligand subsystem of a transition-metal complex. Th e effects of nonorthogonality between the ligand orbitals and d orbita ls of a transition-metal atom were taken into account. The effective H amiltonian of d electrons of a transition-metal atom was constructed w ith the wave function obtained on the stage of the calculation of the ligand subsystem taking into account Coulomb and exchange interactions between ligand electrons and d electrons of a transition-metal atom. For the whole complex, a non-Hartree-Fock wave function with an explic it inclusion of local d electron correlation was used. The method EHCF /SINDO1 was applied to calculations of the d-d spectra and electronic structure of the ligand sphere of various iron(II) complexes. The resu lts of calculations were compared with available experimental and theo retical data. (C) 1997 John Wiley & Sons, Inc.