Interaction potential and transport properties of NeO+

摘要

The results of both experimental and theoretical studies of the mobility of O+ in Ne are reported. Errors in the experiments have been carefully assessed, allowing the obtained data to serve as stringent tests of the ab initio potentials. These potentials were calculated using the RCCSD(T) method, employing basis sets of quintuple-zeta quality. Curves were calculated for the lowest 4Sigma? state [arising from O+(4S) interacting with Ne] and for the 2Pi state [arising from O+(2D) interacting with Ne]. Then, the effects of spin-orbit coupling were incorporated by using the Breit-Pauli operator. The resulting ground state (Omega=3/2) of NeO+ gives mobility values in good agreement with experiment at all field strengths. Values of spectroscopic quantities for the ground electronic state of NeO+ are also presented.