SCF potential curves for AlH and AlH+ in the attractive and repulsive regions

Abstract

Self‐consistent‐field calculations have been carried out for the systems AlH and AlH⁺ in their ground and excited states. Distances considered range from separated atoms and ions to 0.1 bohr, or ΔE ?2700 eV. Additional calculations were performed to determine the effect of core and valence electrons at small internuclear separations. A comparison was made of the ab initio potential curve obtained for the ¹Σ⁺ state with results obtained from the Thomas–Fermi statistical model.