Abstract
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.
Original language | English (US) |
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Pages (from-to) | 2865-2877 |
Number of pages | 13 |
Journal | The Journal of Chemical Physics |
Volume | 60 |
Issue number | 7 |
DOIs | |
State | Published - Jan 1 1974 |
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry