An extended Heisenberg model for conjugated hydrocarbons. II. Kekule basis Academic Article uri icon


  • The valence bond (VB) model was implemented at a semiquantitative level through the extended Heisenberg model Hamiltonian. It was demonstrated that the improved VB model can be solved with reasonable accuracy in a very small basis, making it applicable to rather large molecules. Test calculations show that for benzoid hydrocarbons the Kekul basis can give a good semiquantitative description of ground-state energies, reaction energies, and singlet excitation energies. As an illustration of the use of the model for a chemical system whose size makes most computations beyond Hckel theory challenging, the ground and first excited state energies were computed for C60 buckminsterfullerene.

published proceedings


author list (cited authors)

  • Wu, J., Schmalz, T. G., & Klein, D. J.

citation count

  • 10

complete list of authors

  • Wu, J||Schmalz, TG||Klein, DJ

publication date

  • December 2003