• Title of article

    Hückel transformation theory of ground state HF

  • Author/Authors

    Magnasco، نويسنده , , Valerio، نويسنده ,

  • Issue Information
    روزنامه با شماره پیاپی سال 2009
  • Pages
    5
  • From page
    397
  • To page
    401
  • Abstract
    In the elementary Hückel theory of ground state HF at its simplest valence level the two unknown parameters ∣αp − αh∣ and ∣β∣ can be determined in terms of experimental bond dissociation energy and electric dipole moment. If some sp hybridization is admitted on F in a bond orbital approximation, optimization of the resulting Hückel energy against the hybridization parameter ω using 1-term SCF/STOs shows that little hybridization (ω ≈ 8°) gives a 3% increase in the bond energy parameter ∣β∣ and a 14% reduction in the value of the formal charges ∣δ∣ on the interacting atoms.
  • Journal title
    Chemical Physics Letters
  • Serial Year
    2009
  • Journal title
    Chemical Physics Letters
  • Record number

    1927193