Interaction potentials, spectroscopy, and transport properties of Ne+–He and He+–Ne

Abstract

High-level ab initio potential energy curves are calculated for the lowest few states of the [He-Ne](+) complex. RCCSD(T) calculations are employed with large basis sets (up to sextuple-zeta), including extrapolation to the basis set limit, taking account of spin-orbit coupling. In addition, core-valence correlation and multireference effects are investigated. We calculate spectroscopic parameters and compare these to experimentally determined values, to other high-level ab initio results, and to results from potentials that are fitted to experimental data. We present the results of new measurements of the mobility of Ne(+) in He. We also calculate mobilities for Ne(+) in He, and He(+) in Ne, from our potentials and from recent fitted potentials; and compare the calculated and experimental mobilities graphically and statistically.