He–Li+ Interaction Energy at Small Internuclear Distances

Abstract

A single configuration MO‐SCF calculation of the He‐Li+interaction energy in the Born‐Oppenheimer approximation for internuclear separations between 0.1 and 0.7 Å is found to be in diasgreement with the same interaction deduced by Zehr and Berry from atomic scattering data. The calculated/experimental ratio for the energy is approximately 1.4 for 0.21 Å < r <0.74 Å . The MO‐SCF potential may be presented to within 10% by the Born‐Mayer form as V (r) = 580 exp ( − 5.4r) eV with r in Å. It is shown that the discrepancy cannot be accounted for by the neglect of correlation energy associated with the single configuration MO type of calculation.