PNNL

Abstract

The electronic spectra of UO2F2, both isolated and hydrated, have been studied using ab initio spin-orbit configuration interaction calculations based on relativistic effective core potentials. The structures of UO2F2 species were obtained by the density functional theory method. The initial structure has a (nonplanar) C2V geometry, while adding solvating water molecules and optimizing the structure UO2F2(H2O)n give a very stable structure for n=4, with D2 geometry.