Abstract
A scheme is proposed for obtaining elementary estimates of nonexpanded dispersion energy in large molecules. The scheme is based on a mean energy approximation and a simplified semiempirical approach reducing the problem to Wiberg bond indices. The latter are approximated by the elements of the topological matrix of the molecule for σ-bonds and by Hückel's bond orders for π-bonds. The method is illustrated by the calculation of two- and three-particle dispersion energies for fullerene molecules and graphite tubulenes.
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Luzanov, A.V. Topological Model of Nonexpanded Dispersion Interaction Effects: Application to Fullerene Molecules. Journal of Structural Chemistry 43, 1–9 (2002). https://doi.org/10.1023/A:1016089011938
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DOI: https://doi.org/10.1023/A:1016089011938