Theoretical Investigation of Uranyl Dihydroxide: Oxo Ligand Exchange, Water Catalysis, and Vibrational Spectra
- 31 August 2005
- journal article
- Published by American Chemical Society (ACS) in The Journal of Physical Chemistry A
- Vol. 109 (38) , 8579-8586
- https://doi.org/10.1021/jp052616m
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° OUO 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.Keywords
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