Multielectronic and multiatomic effects in the U O4,5 x-ray absorption spectroscopy of uranium dioxide

Abstract

In order to explain all of the spectral features observed in the U O4,5 x-ray absorption spectrum of uranium dioxide (UO2), it is necessary to include both multielectron effects and multiatomic effects. The 5d (core hole)-5f (electron) angular momentum coupling that gives rise to the giant resonance has been treated within ligand field density functional theory, and the electron scattering that generates the extended x-ray absorption fine structure has been included via the spectral simulation program FEFF: both within a UO8 fluorite cluster picture. An atomic model is insufficient to explain all of the observed spectral features.