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DENSITY FUNCTIONAL THEORY OF ACTINIDE COMPLEXES

Please use this identifier to cite or link to this item: http://hdl.handle.net/1811/19216

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Title: DENSITY FUNCTIONAL THEORY OF ACTINIDE COMPLEXES
Creators: Nichols, J. A.; Windus, T. L.; Kendall, R. A.; Zhang, Zhiyong; Dixon, David A.
Issue Date: 1999
Abstract: Density functional theory (DFT) in combination with relativistic effective core potentials provides a useful computational technique for the study of the ionic complexes of actinides. We have been studying the carbonate, nitrate, fluoride, chloride, acetate, hydroxide, and water solvated complexes of uranium and uranyl as well as thorium and thoranyl. In addition, calculations on $MO_{2}^{n|}$ for Th through Am have also been done. Molecular structures, vibrational frequencies and charge distributions in these species will be presented and compared to experiment. Both local and gradient-corrected DFT methods have been used for a number of structures and the results of the different computational approaches will be compared. This work was supported by the U.S. Department of Energy, the division of Mathematics, Information and Computational Sciences, Office of Computational and Technology Research under contract DE-AC06-76RLO 1830 with Battelle Memorial Institute (Pacific Northwest National Lab).
URI: http://hdl.handle.net/1811/19216
Other Identifiers: 1999-FC-02
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