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Computation of the Effective Volumes of Covalently Bonded Molecules

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Abstract

An analytical algorithm for the calculation of molecular volume based on a model of partially overlapping spheres is presented. The algorithm takes into account the volume of overlapping caps of spheres and includes the contribution to the molecular volume by interstitial voids. The algorithm is constructed in a manner to ensure generality. The working of the algorithm is illustrated by examples of some different types of basic molecular structures. The Mathematica program is available.

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Authors and Affiliations

  1. GEODYSYC, Department of Mathematics, University of the Aegean, Karlovassi, 83 200, Greece

    P.G.L. Leach

  2. School of Pure and Applied Chemistry, University of Natal, Durban, 4041, South Africa

    T.A. Ford & P.H. Matabal

  3. Beckman Institute for Advanced Science and Technology, University of Illinois, 405 North Mathews Avenue, Urbana, IL, 61801, USA

    David P. White

Authors
  1. P.G.L. Leach
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  2. T.A. Ford
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  3. P.H. Matabal
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  4. David P. White
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Leach, P., Ford, T., Matabal, P. et al. Computation of the Effective Volumes of Covalently Bonded Molecules. Journal of Mathematical Chemistry 32, 361–379 (2002). https://doi.org/10.1023/A:1022953522480

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