Bonding, Shake-Up Energies and Shake-Up Intensities in Cr(NO) Sub 4

摘要

The results of SCF-X alpha -multiple scattering calculations of the electronic structure of Cr(NO) sub 4 in its neutral ground state and in several positive-ion states are reported. This allows a description of the bonding of NO to the Cr atom, explains how the screening of core holes (created in a XPS measurement) is affected and yields the N/sub ls/ shake-up spectrum. There is good agreement with the experimental valence region photo-emission spectra peak positions and with the skake-up peak positions and intensities. (ERA citation 05:009413)