Theoretical investigation of uranyl dihydroxide: oxo ligand exchange, water catalysis, and vibrational spectra.
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.
Hratchian
Hrant P
HP
Department of Chemistry and Institute of Scientific Computing, Wayne State University, Detroit, Michigan 48202, USA. hhratchi@indiana.edu
Sonnenberg
Jason L
JL
Hay
P Jeffrey
PJ
Martin
Richard L
RL
Bursten
Bruce E
BE
Schlegel
H Bernhard
HB