Chemistry Proposal Defense — Ashley Hunt, chemistry PhD student

About the event

Title: Accurate Ab Initio Calculations of Thermochemical Properties of Chalcogen-Containing Actinide Species

Abstract: Actinide species are of great interest due to their unique chemistry and intrinsic role in the nuclear fuel cycle. Obtaining a fundamental understanding of small actinide-containing molecules can yield great insight into the behavior of actinides in more complex systems. While actinide oxides have seen significant attention, both via experiment and theory, much less is known in regard to heavier chalcogen-containing actinide molecules. Additionally, there could be possible industrial uses for these species, just as there are uses for lanthanide chalcogens. This proposed work seeks to accurately characterize the thermochemical properties of chalcogen-containing actinides species via chemically accurate ab initio calculations with the Feller-Peterson-Dixon (FPD) composite approach. This proposed work also seeks to analyze Brueckner coupled cluster doubles with perturbative triples (BCCD(T)) as a valuable contribution to the FPD scheme.