The characterization of electronic structures and spin-orbit couplings in the diatomic sodium arsenide cation

A high-level ab initio computation has been performed in order to determine the molecular structures, electronic characters and transition properties of a hitherto unknown diatomic cation of NaAs⁺. The electronic states associated with five dissociation channels, including both the Na⁺+As and Na+As⁺ limits, are subjected to detailed analysis. The results of the potential energy functions, spectroscopic constants and vibrational energy levels of the relevant states are presented herewith. The impact of the spin-orbit coupling effect on the low-lying electronic states is evaluated as well. Additionally, predictions of transition features, such as Einstein coefficients, Frank-Condon factors, and radiative lifetimes, are considered. It is concluded that the direct laser cooling of NaAs⁺ is infeasible.