Relativistic Multiconfigurational Ab Initio Calculation of Uranyl 3d4f Resonant Inelastic X-ray Scattering.

ABSTRACT: We applied relativistic multiconfigurational all-electron ab initio calculations including the spin-orbit interaction to calculate the 3d4f resonant inelastic X-ray scattering (RIXS) map (3d_3/2 → 5f_5/2 U M₄ absorption edge and 4f_5/2 → 3d_3/2 U M_β emission) of uranyl (UO₂²⁺). The calculated data are in excellent agreement with experimental results and allow a detailed understanding of the observed features and an unambiguous assignment of all involved intermediate and final states. The energies corresponding to the maxima of the resonant emission and the non-resonant (normal) emission were determined with high accuracy, and the corresponding X-ray absorption near edge structure spectra extracted at

SUBMITTER: Polly R 

PROVIDER: S-EPMC8693175 | biostudies-literature | 2021 Dec

REPOSITORIES: biostudies-literature