SPECIATION OF NEPTUNIUM IN WATER
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Date
1999
Journal Title
Journal ISSN
Volume Title
Publisher
Ohio State University
Abstract
The speciation of neptunium in water was modeled using density functional theory (DFT) methods. Aqueous neptunium 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 $(NpO_{2})^{+}$ and $(NpO_{2})^{2+}$ 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 Spectroscopy) and eXAFS (extended X-ray Absorption Fine Structure) spectroscopy. The DFT calculations include generalized gradient corrections.
Description
Author Institution: Department of Chemistry, The Ohio State University; Department of Chemistry, Ohio Wesleyan University; Department of Chemistry, The Ohio State University