Potential curves for the ground and excited states of the Na2 molecule up to the (3s+5p) dissociation limit: Results of two different effective potential calculations

摘要: Theoretical calculations for the ground state and 83 excited states of Na2 molecule are presented in framework two independent approaches. The electron–core interaction is represented either by a pseudopotential or model potential, core polarization potential introduced both cases. basis set contains Gaussian orbitals two‐center generalized Slater orbitals. methods appear to give similar results, one being more accurate first states, other better adapted intermediate Rydberg states. A very good agreement obtained with experimental spectroscopic constants determined 26 mean deviation ΔRe=0.05a0, Δωe=0.86 cm−1, ΔDe=57 cm−1.