Theoretical studies on excited states of Ne2. II. Potential curves for states dissociating to Ne+Ne*(3s) with semiempirical spin–orbit interaction, and comparison with spectroscopic results

Potential curves for low-lying excited states of Ne2 dissociating to Ne+Ne*(3s) were calculated by configuration-interaction methods using a lower threshold for configuration selection than before, leading to an estimated accuracy of ±0.2 mhartree (±0.005 eV). Semiempirical spin–orbit corrections were applied following the method of Cohen and Schneider using the same spin–orbit coupling matrix element for all R. The stable states 1u(3P2), 0−u(3P2), and 0+u(3P1) are calculated to have dissociation energies close to 1 eV, larger than previously assumed. Potential maxima and shallow minima appear to be well described, although calculated potential barriers are generally smaller than estimates based upon experiments. Comparison of the theoretical results is made with spectroscopic studies, in particular absorption from and emission to the ground state as well as absorption from the excimer states 1 1Σ+u and 1 3Σ+u.