New Understandings of Bonding and Chemistry in Oxides Through Theoretical Analysis of XPS
Molecular Physics seminar
Friday 04 May 2012
to 14:00 at
Paul S. Bagus (University of North Texas, USA)
Recent advances for the theoretical analysis of the bonding in metal oxides, especially lanthanide and actinide systems will be discussed. Covalency in oxides will be considered in systems ranging from ideal ionic to strongly covalent and the departures from ideal ionicity will be quantified. The consequences of the covalent interaction for features of X-Ray photoelectron spectra, XPS, will be shown. This will include the broadening of the spectra as well as the number and intensity of satellite peaks. The extent to which spin-orbit splitting and intermediate coupling in the open 5f shell of actinide cations reduces the spin alignment expected on the basis of Russell-Saunders coupling will be shown. The results presented are based on the analysis of many-body wavefunctions for isolated cations and for cluster models of the oxides.