Theoretical calculation of the electronic states below 326 000 cm−1 of the NaHe molecule

Abstract

The potential energy curves have been investigated for the lowest 54 electronic states in the [Formula: see text] representation of the molecule NaHe via the multireference configuration interaction method (MRCI) and second-order multireference perturbation theory (RPST2-RS2). The harmonic vibrational frequency, ωe, the internuclear distance, Re, the electronic energy with respect to the ground state, Te, and the permanent dipole moment, μ, have been calculated. The positions of Rmin and Rmax and their minimum and maximum energies Emin and Emax with respect to the dissociation asymptote have been determined for the considered electronic states. The comparison of our investigated values to the theoretical and experimental data available in the literature shows a good agreement. Forty-three electronic states have been studied theoretically in the present work for the first time.