Crystal-Field Theory Investigation of Bis(N, N-Dialkyldithiocarbamato) Ferric Halides

The crystal-field model is used to describe ferric ion in the five-coordinated bis(dialkyldithiocarbamato) halide complexes. All seven compounds investigated have quartet ground states. A fit to experimental zero-field splittings is obtained naturally and provides eigenfunctions and eigenvalues which can be used to calculate magnetic properties. The calculated electric-field gradient, due to a large lattice term, and magnetic moment, showing little temperature variation, are both in accord with experiment. The magnetic-field energies of the four A24 states are calculated as a function of the molecule's orientation in the static magnetic field. The angle- and field-dependent wavefunctions together with a Gaussian line shape function are used to construct low-energy absorption spectra which are displayed by the computer. These calculated spectra are in agreement with the experimental curves.