Abstract

The electronic structure and magnetic properties of UO2+, and two complexes, UO2(CO)(5)(+) and UO2(Ar)(5)(+) in D-5h symmetry are studied with a combination of relativistic theoretical methods: ab-initio wavefunction calculations, density functional theory (DFT), and crystal-field (CF) models with parameters extracted from the ab-initio calculations. The model Hamiltonian techniques are employed to describe theoretically the state interaction and the competition between Crystal field (CF) and spin-orbit coupling (SO), this is important besides for a correct description of the sign of the g-factors using also a symmetry criteria. (C) 2014 Elsevier B.V. All rights reserved.