Studies in Molecular Structure. VI. Potential Curve for the Interaction of Two Hydrogen Atoms in the LCAO MO SCF Approximation

Abstract

The LCAO MO SCF method, both in the single-configuration and a limited configuration interaction approximation, has been utilized to evaluate the potential curve of the ground state of H2; wave functions and total molecular energies are presented for a wide range of the internuclear distance (1.0 a.u. ≤R≤18.0 a.u.). These solutions were then used to construct potential curves for the ground states of the molecular ions H2+ and H2— and for the lower-lying excited states of the neutral molecule. Results of vibration-rotation analyses for the stable states are presented. The results for a population analysis of the single-configuration ground-state function over the whole range of R are given, and compared to similar results for He2.