Ab initio calculations of intermolecular potentials. The ground state of the Ar?H2 van der Waals molecule

Hartree–Fock computations of the potential surface of Ar? H₂ have been carried out and supplemented with calculations of the dispersion energy, with use of the counterpoise method to remove the basis set superposition error. The collinear and perpendicular bisector geometries are considered. The resulting potentials agree quite well with the actual experimental data.