Electronic structure calculation of [Fe(CN)6]−3 by the SCF‐MSXα method: Study of optical transitions, X‐ray photoelectron spectrum, and Mössbauer isomer shifts
- 1 August 1977
- journal article
- Published by Wiley in International Journal of Quantum Chemistry
- Vol. 12 (2) , 383-396
- https://doi.org/10.1002/qua.560120214
Abstract
The 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.Keywords
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