title: Theoretical investigation of uranyl dihydroxide: oxo ligand exchange, water catalysis, and vibrational spectra.
abstract: Density functional theory is employed to investigate uranyl dihydroxide, UO2(OH)2, isomerization reaction energy barriers, including those occurring via proton shuttles. The ground-state structure of a uranyl dihydroxide complex containing a uranyl moiety with a near 90 degrees O=U=O bond angle is reported for the first time. Furthermore, we predict the vibrational spectra of these compounds. Scalar-relativistic effects for uranium are treated by employing a relativistic effective core potential.
authors.affiliation: Department of Chemistry and Institute of Scientific Computing, Wayne State University, Detroit, Michigan 48202, USA. hhratchi@indiana.edu
authors.forename: Hrant P
authors.initials: HP
authors.lastname: Hratchian
authors.forename: Jason L
authors.initials: JL
authors.lastname: Sonnenberg
authors.forename: P Jeffrey
authors.initials: PJ
authors.lastname: Hay
authors.forename: Richard L
authors.initials: RL
authors.lastname: Martin
authors.forename: Bruce E
authors.initials: BE
authors.lastname: Bursten
authors.forename: H Bernhard
authors.initials: HB
authors.lastname: Schlegel