The Hartree-Fock dissociation of F2

Mark S. Gordon, Donald G. Truhlar

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Abstract

We examine the stability of the restricted Hartree-Fock (RHF) wave function for F2 in the vicinity of the equilibrium internuclear distance (R=Re) and the shape of the unrestricted Hartree-Fock (UHF) potential energy curve for the same system. The results depend on the basis set: With a split valence plus polarization basis, 6-31G(d), the RHF wave function is unstable at Re, and the UHF potential curve is purely dissociative. When the basis is extended to 6-311+G(3d) or 6-311+G(3df), the RHF wave function becomes stable, and the UHF potential curve acquires a local maximum for R slightly (∼0.02 å) greater than Re. The local maximum, however, is only 0.1 kcal/mol higher than the local minimum at R=Re.

Original languageEnglish (US)
Pages (from-to)1-5
Number of pages5
JournalTheoretica Chimica Acta
Volume71
Issue number1
DOIs
StatePublished - Mar 1 1987

Keywords

  • Electronic structure
  • Hartree-Fock stability
  • Potential curve

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