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Theoretica chimica acta

, Volume 32, Issue 3, pp 273–278 | Cite as

SCF LCAO MO calculations for the iso-electronic series ClO 4 , SO 4 2− , and PO 4 3−

  • Helge Johansen
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Abstract

Ab initio SCF LCAO MO calculations have been performed for the ground states of the perchlorate, sulphate and phosphate ions. The basis sets used consisted of contracted gaussian-type orbitals having 12s, 10p and 2d-type primitive functions on the central atoms and 10s and 6p-type functions on the oxygens. The results are thought to be nearly at the Hartree-Fock limit.

Key words

Phosphate Sulphate Perchlorate 

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Copyright information

© Springer-Verlag 1974

Authors and Affiliations

  • Helge Johansen
    • 1
  1. 1.Department of Chemical PhysicsThe Technical University of DenmarkLyngbyDenmark

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