Abstract
Approximate ground-state wavefunctions for valence-bond (or Heisenberg) models are obtained both within Néel-state-based and within Kekulé-state-based resonance-theoretic approaches. Comparisons are made between these and other general approaches, with particular emphasis on organic π-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 Néel-state based ideas are most appropriate for (3-dimensional) structures with higher coordination number (and little “frustration”).
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References
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Work supported by The Robert A. Welch Foundation of Houston, Texas
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Klein, D.J., Alexander, S.A., Seitz, W.A. et al. Wavefunction comparisons for the valence-bond model for conjugated π-networks. Theoret. Chim. Acta 69, 393–407 (1986). https://doi.org/10.1007/BF00526699
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DOI: https://doi.org/10.1007/BF00526699