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Theoretical investigation of uranyl dihydroxide: oxo ligand exchange, water catalysis, and vibrational spectra.
| Content Provider | Semantic Scholar |
|---|---|
| Author | Sonnenberg, Jason L. |
| Copyright Year | 2005 |
| 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. |
| File Format | PDF HTM / HTML |
| Alternate Webpage(s) | http://chem.wayne.edu/schlegel/Pub_folder/296.pdf |
| PubMed reference number | 16834257v1 |
| Volume Number | 109 |
| Issue Number | 38 |
| Journal | The journal of physical chemistry. A |
| Language | English |
| Access Restriction | Open |
| Subject Keyword | Catalysis Ligands Protons Uranium Uranyl Acetate Staining Method dalton potassium oxonate |
| Content Type | Text |
| Resource Type | Article |