U⁴⁺ Speciation in Acidic Aqueous Solution: Insights from UV-Vis, EXAFS, XANES, and Quantum-Statistical Simulations.

ABSTRACT: This theoretical study investigates the UV-vis absorption properties of U⁴⁺-containing aqueous solutions and their relationship with the nature of aqua-complexes present at varying acidic levels. High-level quantum-mechanical calculations─accounting for relativistic effects, spin-orbit coupling, and both dynamic and nondynamic correlation─were combined with classical Molecular Dynamics simulations. EXAFS, XANES, and UV-vis spectra of U⁴⁺-containing aqueous solutions were used as experimental reference data and compared with the corresponding theoretical predictions. UV-vis spectra were available at various pH values. Theoretical spectra were generated as averages of individual spectra computed from the structures statistically generated. Coordination numbers ranging f

SUBMITTER: Raposo-Hernandez G 

PROVIDER: S-EPMC12326364 | biostudies-literature | 2025 Aug

REPOSITORIES: biostudies-literature