Electronic structure and the x-ray and photoelectron spectra of hexacyano-complexes of Fe(II) and Fe(III) in the cluster approximation by the SCF-Xα-SW method

Autor: Nasluzov, V. A., Kondratenko, A. V., Neiman, K. M., Mazalov, L. N.
Zdroj: Journal of Structural Chemistry; May 1988, Vol. 29 Issue: 3 p391-400, 10p
Abstrakt: The present study of cyano complexes leads to the following conclusions.1.The x-ray and PE spectra are directly related to the results of quantum-chemical calculations: the IP and the partial charges or populations. Thus the complete set of theoretical x-ray and PE spectra apparently represents one of the most successful ways of obtaining a clear graphical representation of the results of quantum-chemical calculations.2.The complete set of x-ray and PE spectra provide a good test for verifying quantum-chemical theory, for selecting a model of the electronic structure, and for refining the procedure for carrying out the calculations, in the present case of the Xa-SW method the method for selecting the radii of the atomic spheres.3.With the optimum selection of the radii of the atomic spheres, the Xa-SW method describes with satisfactory accuracy those aspects of the electronic structure of coordination compounds that are reflected in the x-ray (except the XE Kß5 spectra) and PE spectra of the valence orbitals.
Databáze: Supplemental Index
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