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Electronic structure calculation of [Fe(CN) 6 ] −3 by the SCF ‐ MS X α method: Study of optical transitions, X‐ray photoelectron spectrum, and Mössbauer isomer shifts
Author(s) -
Guenzburger Diana,
Maffeo Bruno,
Larsson Sven
Publication year - 1977
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560120214
Subject(s) - chemistry , electronic structure , atomic physics , valence (chemistry) , ionization , electron , valence electron , ionization energy , analytical chemistry (journal) , nucleus , x ray , molecular physics , physics , computational chemistry , ion , organic chemistry , chromatography , quantum mechanics , biology , microbiology and biotechnology
The SCF ‐ MS X α 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.