Non-relativistic and relativistic investigation of the low lying electronic states of Sr2+Xe, Sr+Xe and SrXe systems

Abstract

The potential energy curves and permanent and transition dipole moments of the neutral SrXe and the ionic Sr+Xe systems are calculated with an ab initio approach using pseudopotential techniques, core polarization potentials, large Gaussian basis sets and full configuration interaction for two electron calculations. The spectroscopic constants of the ground state and lower excited states are in good agreement with the available experimental and theoretical works. The spin–orbit coupling is also included for the ionic system Sr+Xe and the neutral one SrXe. Its effect is significant on the potential energy curves, dipole moments and energy level spacing. For SrXe, the spin–orbit splitting has been considered for the states (2)3Σ0,1, (1,2)3Π0,1,2 and (1)3Δ0,1,2,3.