Quantifying Covalency and Environmental Effects in RASSCF-Simulated O K-Edge XANES of Uranyl.

ABSTRACT: A RASSCF approach to simulate the O K-edge XANES spectra of uranyl is employed, utilizing three models that progressively improve the representation of the local crystal environment. Simulations successfully reproduce the observed three-peak profile of the experimental spectrum and confirm peak assignments made by Denning. The [UO₂Cl₄]^2- model offers the best agreement with experiment, with peak positions (to within 1 eV) and relative peak separations accurately reproduced. Establishing a direct link between a specific electronic transition and peak intensity is complicated, as a large number of possible transitions can contribute to the overall peak profile. Furthermore, a relationship between oxygen character in the antibonding orbital and the strength of

SUBMITTER: Stanistreet-Welsh K 

PROVIDER: S-EPMC11323269 | biostudies-literature | 2024 Aug

REPOSITORIES: biostudies-literature