Volume 100, Issue 2 pp. 166-171

Wigner intracule for the Kellner helium-like ions

Peter M. W. Gill

Corresponding Author

Peter M. W. Gill

School of Chemistry, University of Nottingham, Nottingham, NG7 2RD, England

School of Chemistry, University of Nottingham, Nottingham, NG7 2RD, EnglandSearch for more papers by this author
Nicholas A. Besley

Nicholas A. Besley

School of Chemistry, University of Nottingham, Nottingham, NG7 2RD, England

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Darragh P. O'Neill

Darragh P. O'Neill

School of Chemistry, University of Nottingham, Nottingham, NG7 2RD, England

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First published: 07 June 2004
Citations: 9

Abstract

The Kellner wavefunction for a helium-like ion is the Hartree–Fock solution wherein the orbital is a Slater-type function with the variationally optimal exponent ζ = Z − 5/16. The Wigner intracule W(u, v) of a system gives the joint quasiprobability of finding two electrons whose position space and momentum space separations are |r1r2| = u and |p1p2| = v, respectively. In this article, we extend Wigner intracule theory beyond Gaussian-type functions by deriving W(u, v) for the Kellner helium-like ions. Although we have not been able to express W(u, v) in closed form, our formulation reduces it to a two-dimensional integral that can be treated by quadrature. © 2004 Wiley Periodicals, Inc. Int J Quantum Chem, 2004

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