Spectroscopy of Li+·Rg and Li+–Rg transport coefficients (Rg = He–Rn)

Abstract

High-quality [CCSD(T), large basis sets] ab initio potential energy curves are calculated for the series of Li+·Rg species. These curves are employed to calculate spectroscopic parameters for these species, and are used to calculate transport properties for Li+ moving through a bath of the relevant inert gas. The transport results obtained are statistically compared to previous ones. The present potentials appear to be the best available for Li+·Ar, Li+·Kr and Li+·Xe and they rival the best ones for Li+·He and Li+·Ne. In the case of the Li+·Rn system, these are the first reported results.