Accurate ab initio calculation of potential energy curves and transition dipole moments of the Xe 2+ molecular ion

Abstract

A complete set of accurate ab initio data is produced for the low-lying electronic states of Xe 2 +, including potential energy curves and transition dipole moments, using a coupled cluster approach (RHF-RCCSD-T), accurate relativistic effective core potentials and an extended basis set. This set of data can be useful for spectroscopical studies as well as for modeling of the dynamics of Xe n + clusters. The spin–orbit coupling is included through a semiempirical treatment. The spectroscopic constants for Xe 2 + are in very good agreement with the experimental results.