Electronic spectroscopy and multi-photon ionization techniques are being used to probe the bonding in prototypical actinide-containing diatomic molecules. Recent work on the molecules ThS, ThN, ThN+ and UF will be discussed. High resolution Stark spectroscopy measurements for ThS have yielded a ground state dipole moment of 4.1 D. This property proves to be a valuable benchmark for testing the quality of the ground state wavefunctions from both ab initio and density functional theory models. Data for ThN, ThN+ and UF are rationalized using a simple ligand field model, and used to evaluate the predictions of calculations that used small relativistic effective core potentials. It was found that the properties of low-lying electronic states are successfully predicted when valence basis sets of sufficient quality (triple-zeta or better) are employed.

Spectroscopic and theoretical studies of diatomic actinide species

247th National Meeting (2014)

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