Accurate Quantum Chemistry to Characterize Novel Molecules Involving Actinide Elements

In honor of Prof. Joe Francisco's contributions to the characterization of novel molecules for applications in atmospheric chemistry and astrochemistry, the present talk will focus on our current work investigating small molecules involving early actinides and late transition metals. The focus of the latter has been with both platinum and gold as analogs of oxygen and fluorine, respectively, and the stable molecules they make with both thorium and uranium. The present work, which includes molecules such as ThPt, ThAuOH, and UO2Au2, is carried out using chemically accurate, relativistic composite thermochemistry methods based on the coupled cluster singles and doubles method with perturbative triples, CCSD(T), including complete basis set extrapolations. Spin-orbit coupling is included using 4-component CCSD(T). In most cases comparison with experiment is made with recent negative ion photodetachment experiments. In each case, detailed comparison with the analogous O- and F-containing molecules is made.