Quantum chemical studies of tetravalent cerium and thorium aqua complexes and thorium organometallic complexes

This work focuses on a series of geometry optimization calculations that yielded the structure of the hydrated Cerium (Ce-) and Thorium (Th-) clusters in water, as well as Thorium-Thorium-Arsenic complex (Vilanova et al., 2017). To achieve the optimum geometries for these structures, various basis set (SVP, maSVP, TZVP) comparison calculations were run. Furthermore, the effect of employing different approximations (PBE, PBEO) on exchange-correlations in the Density Functional Theory (DFT) calculations was investigated. For the Th- and Ce- complexes, the number of hydrogen bonding for the water clusters was computed and the findings were summarized. Finally, the structures obtained from the geometry optimization calculations for the Th–Arsenic inorganic compounds were proven to be an excellent match with the crystal structures obtained from the X-ray crystallographic analysis.