WAVE-FUNCTION COMPARISONS FOR THE VALENCE-BOND MODEL FOR CONJUGATED PI-NETWORKS Academic Article uri icon

abstract

  • Approximate ground-state wavefunctions for valence-bond (or Heisenberg) models are obtained both within Nel-state-based and within Kekul-state-based resonance-theoretic approaches. Comparisons are made between these and other general approaches, with particular emphasis on organic -network systems. Attention is drawn to the manner in which the quality of the different approximation schemes changes with variations in structural characteristics of the system. It is suggested that resonance-theoretic ideas are most appropriate for (aromatic benzenoid) systems with low coordination number, whereas Nel-state based ideas are most appropriate for (3-dimensional) structures with higher coordination number (and little "frustration"). 1986 Springer-Verlag.

published proceedings

  • THEORETICA CHIMICA ACTA

author list (cited authors)

  • KLEIN, D. J., ALEXANDER, S. A., SEITZ, W. A., SCHMALZ, T. G., & HITE, G. E.

citation count

  • 21

complete list of authors

  • KLEIN, DJ||ALEXANDER, SA||SEITZ, WA||SCHMALZ, TG||HITE, GE

publication date

  • June 1986