There is substantial interest in understanding the hydrolysis reactions of actinides which control their aqueous chemistry. The tetravalent actinides exhibit extensive hydrolysis and condensation behavior due to their high charge density and acidity and polynuclear species are known to play a significant role in their overall chemistry. Electronic structure calculations of thorium oxide clusters with carboxylate, sulfate and selenate ligands provide new insights into their stability, reactivity, and role as nucleation site precursors. Electronic structure calculations of the interaction of phosphates with uranyl provide further insights into reactivity in aqueous solution, including acid-base behavior. The calculated results are in good agreement with experiment and were used to assign the experimental spectra. This work is supported by the U.S. DOE Office of Science (BES) under the Heavy Element and Geosciences Programs.

Energetic and spectroscopic properties of actinide molecular clusters

247th National Meeting (2014)

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