Abstract
AbstractThe SCF‐MSXα method is used to determine the electronic structure of [Fe(CN)6]−3. Optical transition energies and valence electron ionization potentials are calculated and compared with experimental measurements. The electronic charge density at the Fe nucleus is calculated; this result and available electron densities at the Fe nucleus obtained by the same method for other Fe complexes are used to discuss the mechanisms involved in the interpretation of Mössbauer isomer shift values.
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