Perturbation calculations of the interaction energy between closed-shell Hartree-Fock atoms

Abstract

Interaction energy between two neon atoms described by the Hartree-Fock wavefunctions has been calculated through the second order of the symmetry-adapted perturbation theory. Particular contributions, the first order energy, dispersion, induction, exchange-dispersion and exchange-induction energies, are analysed and the basis set effects are discussed. The calculated values of the interaction energies are close to the experimental energies.

Notes

The work was partly supported by the Polish Academy of Sciences within the project MR.I.9.