Direct calculation of the Hartree–Fock interaction energy via exchange–perturbation expansion. The He …︁ He interaction
Małgorzata Jeziorska
Department of Chemistry, University of Warsaw, Pasteura 1, PL-02-093 Warsaw, Poland
Search for more papers by this authorBogumił Jeziorski
Department of Applied Mathematics, University of Waterloo, Waterloo, Ontario N2L 3G1, Canada, and Department of Chemistry, University of Warsaw, Pasteura 1, PL-02-093 Warsaw, Poland
Search for more papers by this authorJiří Čížek
Department of Applied Mathematics, University of Waterloo, Waterloo, Ontario N2L 3G1, Canada
Search for more papers by this authorMałgorzata Jeziorska
Department of Chemistry, University of Warsaw, Pasteura 1, PL-02-093 Warsaw, Poland
Search for more papers by this authorBogumił Jeziorski
Department of Applied Mathematics, University of Waterloo, Waterloo, Ontario N2L 3G1, Canada, and Department of Chemistry, University of Warsaw, Pasteura 1, PL-02-093 Warsaw, Poland
Search for more papers by this authorJiří Čížek
Department of Applied Mathematics, University of Waterloo, Waterloo, Ontario N2L 3G1, Canada
Search for more papers by this authorAbstract
The Hartree-Fock (HF) equations for the (He)2 system are solved using a suitable exchange perturbation technique. The HF interaction energy is then obtained directly from a rapidly convergent iteration procedure. The method remains convergent for short interatomic distances, where the interaction energy surpasses the energy of intraatomic excitations. The fast convergence of the method is a result of the proper treatment of the exchange-deformation effects. In the region of the van der Waals minimum, these effects account for 50% of the HF deformation energy.
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