THEORETICAL AND EXPERIMENTAL SHAKE-UP STUDIES ON THE XE CORE LEVEL ESCA OF XEF2

By obtaining the ESCA of XeF2to high statistics, we have observed a number of satellites on the low-kinetic-energy side of the Xe 3d and 4d primary photolines. These satellites are attributed to shake-up. Using ground-state MO's for Xe and XeF2, Rydberg levels for Xe and XeF2from the UV spectra, and the Xe gas shake-up spectrum, we have constructed a Xe 3d hole state MO diagram for XeF2. The shake-up peaks have been assigned by using this MO diagram, and the calculated shake-up energies are generally in very good agreement with experiment. An SCF-Xα-SW calculation on the 3d hole state of XeF2provides further confirmation of our shake-up assignment. An SCF-Xα-SW calculation on the XeF2ground state gives good agreement with the experimental valence-band energies and intensities. © 1979, American Chemical Society. All rights reserved.