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Properties and applications of the average interparticle distance

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Abstract

The first and second moment operators are used to define the origin invariant shape and size of a molecule or functional group, as well as expressions for the distance between two electrons and the distance between an electron and a nucleus. The measure of molecular size correlates quite well with an existing theoretical measure of molecular volume calculated from isodensity contours. Also, the measure of size is effective in predicting steric effects of substituents which have been measured experimentally. The electron-electron and electron-nuclear distances are related to components of the Hartree-Fock energy. The average distance between two-electrons can model the Coulomb energy quite well, especially in the case of localized molecular orbitals. The average distance between an electron and a nucleus is closely related to the electron-nuclear attraction energy of a molecule.

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Acknowledgements

Work supported by Natural Sciences and Engineering Research Council of Canada. Computational facilities are provided by Atlantic Computational Excellence Network.

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Authors and Affiliations

  1. Department of Chemistry, Memorial Univeristy of Newfoundland, St. John’s, NL, A1B 3X7, Canada

    J. W. Hollett & R. A. Poirier

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  1. J. W. Hollett
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  2. R. A. Poirier
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Correspondence to J. W. Hollett.

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Hollett, J.W., Poirier, R.A. Properties and applications of the average interparticle distance. J Mol Model 15, 739–745 (2009). https://doi.org/10.1007/s00894-008-0391-z

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