Investigation of the Electronic Structure and Optical Spectra of Uranium (IV), (V), and (VI) Complexes Using Multiconfigurational Methods.

ABSTRACT: Interpreting electronic spectra of uranium-containing compounds is an important component of fundamental chemistry as well as in the assessment of waste streams in the nuclear fuel cycle. Here we employ multiconfigurational calculations with CASSCF or DMRGSCF methods on exemplar uranium molecules [U^VIO₂Cl₄]^2-, [U^V(TREN^TIPS)(N)]^-, and [U^IVCl₅(THF)]^-, featuring an array of geometries and oxidation states, to determine their effectiveness in predicting electronic spectra, compared to literature calculations and experimental data. For [U^VIO₂Cl₄]^2-, DMRGSCF alone shows poor agreement with experiment, which can be improved by adding corrections

SUBMITTER: Godsall M 

PROVIDER: S-EPMC9483975 | biostudies-literature | 2022 Sep

REPOSITORIES: biostudies-literature