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Theoretica chimica acta

, Volume 86, Issue 6, pp 487–496 | Cite as

Electronic structure of Li and F calculated directly in momentum space

  • Laurent De Windt
  • Mireille Defranceschi
  • Joseph Delhalle
Article

Summary

A self-consistent field method is applied to compute directly in momentum space the electronic structures of the bound anions Li and F at the Hartree-Fock level. The convergence towards the Hartree-Fock limit, starting from STO-3G, 3–21G, 3–21+G and 6–311+G AO's, is stable and monotonous. Substantial improvement in the quality of the anion orbitals is noted already after one iteration. Particularly interesting is the efficiency with which the method modifies and improves the shape of the trial functions.

Key words

Momentum space Atomic Hartree-Fock orbital Gaussian basis set Asymptotic properties of the wave function Li anions F anions 

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Copyright information

© Springer-Verlag 1993

Authors and Affiliations

  • Laurent De Windt
    • 1
  • Mireille Defranceschi
    • 1
  • Joseph Delhalle
    • 2
  1. 1.CE-Saclay, DSM-DRECAM-SRSIMGif-sur-Yvette CedexFrance
  2. 2.Laboratoire de Chimie Théorique AppliquéeFaculté Universitaires N.D. de la PaixNamurBelgium

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