Av. Soudackov et K. Jug, EFFECTIVE HAMILTONIAN-CRYSTAL FIELD ON THE INDO LEVEL - CALCULATIONS OF D-D SPECTRA OF SOME IRON(II) COMPOUNDS, International journal of quantum chemistry, 62(4), 1997, pp. 403-418
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.