STUDIES ON PLUTONIUM SPECIES

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2001

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Ohio State University

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We will report the status of our ongoing calculations on species containing plutonium. These have had a two-pronged approach: Density Functional Theory Methods (using ADF) studying the speciation of the various plutonium ions in water and multi-reference spin-orbit configuration interaction calculations (using COLUMBUS) studying the electronic structure of plutonyl ions. The speciation studies have concentrated on the comparison of coordination number and Pu-O bond lengths to experimental (from XANES and eXAFS) results. Recently, the electronic structure methods have allowed us to calculate transition spectra. The results for $PuO_{2}^{2+}$ will be reported and compared to experiment.

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$^{a}$Present Address: Ohio Supercomputer Center, ASC/MSRC 2435 $5^{th}$ St. B676, Wright-Patterson AFB, Ohio, 45433
Author Institution: The Ohio State University; Department of Chemistry, The Ohio State University

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http://hdl.handle.net/1811/20162

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Abstracts of OSU International Symposium on Molecular Spectroscopy 2000-2009