Studies in Molecular Structure. IV. Potential Curve for the Interaction of Two Helium Atoms in Single-Configuration LCAO MO SCF Approximation

Abstract

Single‐configuration LCAO MO SCF wave functions and corresponding total energies were calculated for two ground‐state He atoms interacting over an extensive range (0.4 to 12.0 A). Comparison with available experimental data is made; remarkably good agreement is obtained for distances greater than 1.5 A. For the first time, it is believed, an a priori account is given of both the van der Waals minimum and the repulsion region with a wave function of sufficient flexibility to deal with both. The details of repulsion and of bonding in the van der Waals region are analyzed in terms of atomic and overlap populations.