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Dispersion interaction of conjugated molecules: One- and many-electron models

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Abstract

A scheme for calculating van der Waals constants C6, C8, and C10 in terms of the full configuration interaction for π-shells is suggested. The required imaginary frequency dynamic polarizabilities are also investigated with one-electron schemes. The variational perturbation theory of the Hartree-Fock method considerably exaggerates the constant C2l the conjugated variant of perturbation theory is preferable. The additive scheme for estimating the Σ-contribution allows one to calculate the energy of dispersion attraction in real conjugated systems, as demonstrated by semiempirical estimates of evaporation heat in butadiene, benzene, naphthalene, and phenylacetylene.

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Authors and Affiliations

  1. Kharkov State University, Russia

    A. V. Luzanov & V. V. Ivanov

Authors
  1. A. V. Luzanov
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  2. V. V. Ivanov
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Translated fromZhurnal Strukturnoi Khimii, Vol. 38, No. 6, pp. 1029–1037, November–December, 1997. Original article submitted December 14, 1996.

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Luzanov, A.V., Ivanov, V.V. Dispersion interaction of conjugated molecules: One- and many-electron models. J Struct Chem 38, 863–870 (1997). https://doi.org/10.1007/BF02763802

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  • DOI: https://doi.org/10.1007/BF02763802

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