Av. Soudackov et al., GROUND-STATE MULTIPLICITIES AND D-D EXCITATIONS OF TRANSITION-METAL COMPLEXES BY EFFECTIVE HAMILTONIAN METHOD, International journal of quantum chemistry, 58(2), 1996, pp. 161-173
Magnetic and optical properties of transition-metal complexes are gove
rned by the ground state and the low-energy excitation spectrum of the
d-shell of the central transition metal ion. These spectra are succes
sfully fit to the crystal field theory. We present here an account of
the effective Hamiltonian method recently developed to calculate the g
round state and the excitations of the d-shells of transition-metal co
mplexes and report the results of its application to some complexes of
particular interest. (C) 1996 John Wiley & Sons, Inc.