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