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SCF-CI calculations of the potential energy curve and one-electron property curves of theX 1 g + ground state of N2

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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.

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Ferguson, W.I. SCF-CI calculations of the potential energy curve and one-electron property curves of theX 1 g + ground state of N2 . Theoret. Chim. Acta 59, 527–532 (1981). https://doi.org/10.1007/BF00938694

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Key words

  • SCF-CI
  • Nitrogen (N2)
  • Graphical unitary group (GUG)