Interaction Potential between Li and HF

The interaction potential between Li and HF has been determined in the Hartree–Fock approximation. An expression for the interaction potential has been determined in the case of fixed internuclear distance of HF in a form suitable for scattering calculations. The results are tabulated as radial coefficients for the intermolecular potential expressed as V(r, θ) = Σlυl(r)Pl(cosθ). At long range, the Hartree–Fock calculation determines the induction energy of a spherical atom Li interacting with a dipolar molecule HF. For the approach of the Li atom toward the F atom, there is a minimum in the energy for a Li to HF center-of-mass distance of 4 a.u. Most of the hemisphere on the F side of the surface ultimately leads to reaction. On the other hand, the spherically symmetric component of the intermolecular potential, υ0(r), has a minimum at about 9 a.u. which is related to the potential well deduced from glory scatter data.