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Theoretica chimica acta

, Volume 59, Issue 5, pp 527–532 | Cite as

SCF-CI calculations of the potential energy curve and one-electron property curves of theX1 g + ground state of N2

  • William I. Ferguson
Original Investigation

Abstract

The energy and important one-electron properties of the nitrogen molecule are evaluated in the1 g + ground state for various internuclear separations near the equilibrium geometry, at the SCF-CI level. Both our Roos CI and Graphical Unitary Group (GUG) programs were used in performing single and multiple root CI computations. The one-electron properties included are the quadrupole and hexadecapole moments (both with respect to the centre of mass) and the electric field gradient at the N nucleus. Dependence of the properties upon the vibrational quantum number are evaluated using the Dunham analysis scheme.

Key words

SCF-CI Nitrogen (N2Graphical unitary group (GUG) 

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Copyright information

© Springer-Verlag 1981

Authors and Affiliations

  • William I. Ferguson
    • 1
  1. 1.University Chemical LaboratoryCambridgeEngland

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