Optical spectra, charge densities, and Mössbauer isomer shift (IS) and quadrupole splitting (QS) parameters are obtained for FeCl4 anions, in the Hartree-Fock-Slater model. These data are compared with experiment, and possibilities of the simple self-consistent-field multiple-scattering approach used are assessed. The relative importance of metal p-d mixing and covalency effects in reducing the effective < r 3 > values is shown. Conventional overlap distortion estimates of IS and QS parameters are found to be unreliable.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry