WAVE-FUNCTION COMPARISONS FOR THE VALENCE-BOND MODEL FOR CONJUGATED PI-NETWORKS

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.

authors

• Klein, Douglas

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

publisher

• Springer Nature  Publisher

published in

• Theoretica chimica acta  Journal

keywords

• 34 Chemical Sciences
• 3406 Physical Chemistry
• 3407 Theoretical And Computational Chemistry

Digital Object Identifier (DOI)

• 10.1007/BF00526699

start page

• 393

end page

• 407

volume

• 69

issue

• 5-6

URL

• http://dx.doi.org/10.1007/bf00526699