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SPECIATION OF PLUTONIUM IN WATER

Please use this identifier to cite or link to this item: http://hdl.handle.net/1811/18874

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Title: SPECIATION OF PLUTONIUM IN WATER
Creators: Blaudeau, Jean-Philippe; Zygmunt, Stan A.; Bursten, Bruce E.
Issue Date: 1998
Abstract: The speciation of plutonium in water was modeled using both ab initio quantum chemistry and density functional theory (DFT) methods. Aqueous plutonium exists in four oxidation states: $+3, +4, +5$, and $+6$. The first two forms exist as the bare ions, but the $+5$ and $+6$ states exist as $(PuO_{2})^{+}$ and $(PuO_{2})^{2+}$ species, respectively. The coordination number for the number of water molecules around each of these species is determined and compared to experiment - which uses XANES (X-ray Absorption Near-Edge Spectroscpy) and eXAFS (extended X-ray Absorption Fine Structure) spectroscopy. The DFT calculations include generalized gradient corrections and the quantum chemistry calculations are at the spin-orbit configuration interaction level.
URI: http://hdl.handle.net/1811/18874
Other Identifiers: 1998-RB-12
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