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. © 1978 American Institute of Physics.