Accurate Potential Energy Curves for Tl+-Rg (Rg = He-Rn): Spectroscopy and Transport Coefficients

Timothy Wright (1)

1 School of Chemistry

High-quality ab initio potential energy curves are presented for the Tl+-Rg series (Rg = He-Rn). Calculations are performed at the CCSD(T) level of theory, employing aug-cc-pV5Z quality basis sets, with "small core" relativistic effective core potentials being used for Tl+ and Kr-Rn. The curves are shown to be in excellent agreement with experimental mobility data for the systems Tl+-Rg (Rg = He-Xe), and generally excellent agreement is also obtained with longitudinal diffusion data. An exception to the latter is Tl+ in He, which is attributed to the experimental data not being obtained under steady state conditions. We also present spectroscopic information for the titular species, derived from our potential energy curves, and compare the results to previous potentials inferred from the ion transport data.

Mots clés: Physical Sciences

Timothy Wright. Accurate Potential Energy Curves for Tl+-Rg (Rg = He-Rn): Spectroscopy and Transport Coefficients. Molecular Physics, 2007, 104 (20-21), pp.3237-3244. ⟨10.1080/00268970601075246⟩. ⟨hal-00513058⟩