Comments on the Hartree-Fock description of Hooke's atom and suggestion for an accurate closed-form orbital.
The ground-state Hartree-Fock (HF) wavefunction of Hooke's atom is not known in closed form, contrary to the exact solution. The single HF orbital involved has thus far been studied using expansion techniques only, leading to slightly disparate energies. Therefore, the present letter aims at proposing alternative definitions of the HF wavefunction. First, the HF limit is ascertained using a simple expansion, which makes it possible to formulate explicit expressions of HF properties. The resulting energy, 2.038 438 871 8 E(h), is found stable at the tenth digit. Second and more instructive, an analysis of the Hartree equation makes it possible to infer a remarkably simple and accurate HF orbital, i.e., phi (HF) (r) = n(HF) e (-alphar(2)) r(2) + beta(2), leading to an energy exceeding by 5.76 x 10(-7) E(h) only the above HF limit. This orbital makes it possible to obtain (near) Hartree-Fock properties in closed form, which in turn enables handy comparisons with exact quantities.
Ragot
Sébastien
S
Laboratoire Structure, Propriété et Modélisation des Solides (CNRS, Unité Mixte de Recherche 85-80), Ecole Centrale Paris, Grande Voie des Vignes, 92295 Chatenay-Malabry, France. at_home@club-internet.fr