Interaction Potentials, Spectroscopy and Transport Properties of RG+/He (RG=Ar-Rn)

Timothy Wright (1) , Larry Alan Viehland , Ben R Gray (2)

1 School of Chemistry
2 UON - University of Nottingham, UK

High-level ab initio potential energy curves are calculated for the RG+/He complexes (RG =Ar-Rn). RCCSD(T) calculations are employed with large basis sets, and taking account of spin-orbit coupling. The calculated spectroscopic parameters are compared to experimentally-determined values, to other high-level ab initio results, and to results from potentials that were obtained by fitting to experimental data. The gas-phase mobilities of RG+ ions in He are calculated from our potentials and compared, graphically and statistically, to the experimental mobilities as a function of E/n0 at several temperatures. We conclude that more precise experimental data are required in order to discriminate between potentials with more certainty. In addition, we discuss previously reported, unexpectedly large drops in experimental mobility values for RG+ in He at 4.35 K as E/n0 --> 0.

Mots clés: Physical Sciences

Timothy Wright, Larry Alan Viehland, Ben R Gray. Interaction Potentials, Spectroscopy and Transport Properties of RG+/He (RG=Ar-Rn). Molecular Physics, 2009, 107 (20), pp.2127-2139. ⟨10.1080/00268970903183433⟩. ⟨hal-00521565⟩