An SCF XαSW study of the electronic structure and X-ray and photoelectron spectra of Fe(II) and Fe(III) hexacyano complexes in a cluster approach |
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| Authors: | Vladimir A Naslusov Anatoly V Kondratenko Konstantin M Neyman Lev N Mazalov |
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| Institution: | (1) Institute of Chemistry and Chemical Technology, Siberian Division of the USSR Academy of Sciences, Krasnoyarsk 49, USSR;(2) Institute of Inorganic Chemistry, Siberian Division of the USSR Academy of Sciences, Novosibirsk 90, USSR |
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| Abstract: | The electronic structure of the hexacyano complexes Fe(CN)6]4– and Fe(CN)6]3– as clusters of the cyanide complex salts has been calculated by the SCF X SW method. Theoretical photoelectron, X-ray emission and absorption spectra have been constructed. The contribution of the resonance emission to the X-ray emission spectra has been estimated. On the basis of detailed comparison of the theoretical and experimental spectra an assignment of the fine structure of the spectra has been proposed. |
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| Keywords: | Photoelectron and X-ray spectra [Fe(CN)6]
n– SCF X SW" target="_blank">gif" alt="agr" align="BASELINE" BORDER="0">SW Resonance emission Spin-polarization |
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