In: Physical Chemistry Chemical Physics, 2016, vol. 18, no. 28, p. 19020–19031
Ligand field density functional theory (LFDFT) calculations have been used to model the uranium M4,5, N4,5 and O4,5-edge X-ray absorption near edge structure (XANES) in UO₂, characterized by the promotion of one electron from the core and the semi-core 3d, 4d and 5d orbitals of U⁴⁺ to the valence 5f. The model describes the procedure to resolve...
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