RESONANT EMISSION IN THE X-RAY-SPECTRA .1. TRANSITION 3D METAL DIOXIDES

The calculations of the electronic structure and X-ray spectra of the MO6(8-) M = Ti, V, Cr, Mn) clusters, which were used as models for respective solid state dioxides, have been performed by the X(alpha)-DV method. The one-electron model for resonant emission (reemission) was used. The calculations show, that X-ray resonant emission significantly affects the shape of the ML2,3 and MM2,3 emission spectra. The theoretical XESs, XASs and valence XPSs are compared with the experimental ones. Some contradictions arising from the assumed reemission origin of high-energy structure of the ML2,3 XES are discussed.