Density-functional theory calculations augmented with a continuum description of the electrochemical environment are implemented to simulated X-ray absorption spectra as a function of the applied potential.
ABSTRACTWe investigate the origin of satellite features that appear in the high-resolution x-ray absorption spectra measured at the uranium M4 edge in compounds where the uranium atoms are in the U6+ oxidation state. We employ a material-specific Anderson impurity model derived from the electronic structure obtained by the density-functional theory.
Coupled cluster study of the x-ray absorption spectra of formaldehyde derivatives at the oxygen, carbon, and fluorine K-edges