About the event
Speaker: Ashley Hunt
Group: Kirk Peterson
Title: Ab initio Calculations Targeting Chemically Accurate Thermochemical Properties of Actinide Molecules
Abstract: Actinide molecules are fascinating to study, from their intrinsic role in nuclear energy to their significant relativistic effects. Computational efforts allow these molecules to be explored accurately with significantly fewer risks. Composite methods, such as the Feller-Peterson-Dixon (FPD) method, have had good success previously with accurately determining thermochemical properties of small actinide molecules. Here, FPD is used to explore the electron affinities of ThO and ThPt via the similar orbital character between O and Pt; the electron affinities of ThPtC as well as determine its appropriate ground state structure; and electron affinities, ionization potentials, and bond dissociation energies of uranium oxides and neptunium oxides. The values found were in excellent agreement with experimental measurements, if applicable, so long as the wavefunction could be adequately described as a single determinant. The bonding character of molecules of interest are also analyzed in this work.