NUCL 17 |
| We will describe the calculation of the properties of complexes containing actinides by using density functional theory with the B3LYP functional and molecular orbital theory with a correlation treatment at the MP2 level. The prediction of the equilibrium constant for the reaction UO2(H2O)42+ + H2O °ê UO2(H2O)52+ in aqueous solution will be described. The calculations were done at the MP2 level including part of the second solvent shell and a continuum model for the rest of the solution. The calculated value of -2.0 kcal/mol is in good agreement with the experimental value of -1.2 1.2 ± 0.4 kcal/mol. We will describe the calculation of the number of H2O molecules in the 1st solvation shell for Th4+. We will describe calculations of the interaction of UO22+ with imidazole as a model for binding to amino acids. We will describe the interaction of UO22+ with phosphate and silicate groups with differing charges. |
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Computational Actinide and Transactinide Chemistry: Progress and Perspectives
8:10 AM-12:00 PM, Sunday, August 19, 2007 Boston Park Plaza -- Franklin Rm, Oral
Division of Nuclear Chemistry & Technology |