Wigner molecules: the strong-correlation limit of the three-electron harmonium.
At the strong-correlation limit, electronic states of the three-electron harmonium atom are described by asymptotically exact wave functions given by products of distinct Slater determinants and a common Gaussian factor that involves interelectron distances and the center-of-mass position. The Slater determinants specify the angular dependence and the permutational symmetry of the wave functions. As the confinement strength becomes infinitesimally small, the states of different spin multiplicities become degenerate, their limiting energy reflecting harmonic vibrations of the electrons about their equilibrium positions. The corresponding electron densities are given by products of angular factors and a Gaussian function centered at the radius proportional to the interelectron distance at equilibrium. Thanks to the availability of both the energy and the electron density, the strong-correlation limit of the three-electron harmonium is well suited for testing of density functionals.
Cioslowski
Jerzy
J
Institute of Physics, University of Szczecin, Wielkopolska 15, 70-451 Szczecin, Poland. jerzy@kyoko.chem.fsu.edu
Pernal
Katarzyna
K