Antisymmetrization of Geminal Wave Functions. III. Calculations of the Density Matrix and Energy of a Three-Electron Atom

F. David Peat
Phys. Rev. 173, 69 – Published 5 September 1968
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Abstract

The conditions, which have been discussed in two previous papers, for the antisymmetrization of a geminal-sum wave function have been applied, in a numerical example, to the calculation of the density matrix and energy of the three-electron ion Be+. The consequences of imposing spin symmetry upon the wave function and the effects of relaxing the antisymmetrization procedure are both discussed. A ground-state energy of -14.3024 a.u., some 0.2% above the "experimental energy," is obtained, and the corresponding density matrix given.

  • Received 6 March 1968

DOI:https://doi.org/10.1103/PhysRev.173.69

©1968 American Physical Society

Authors & Affiliations

F. David Peat

  • Division of Pure Chemistry, National Research Council of Canada, Ottawa, Canada

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Vol. 173, Iss. 1 — September 1968

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