Hartree-Fock study of the interaction potential of He and Cl⁺

Abstract

LCAO SCF calculations of the HeCl+ interaction potential show that this molecular ion in its ground 3II state is slightly bound at ≈ 3 Å separation with a Hartree-Fock dissociation energy of D0 = 0.26kcal/mol. These ground state values remain unchanged when spin-orbit coupling is taken into account. The main contribution to the attractive part of the potential is due to an induced dipole-point charge interaction. There is no indication of a chemical bond being formed at the equilibrium distance as can be seen from charge density plots. © 1976.