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Title

Computation of the Effective Volumes of Covalently Bonded Molecules
Authors

P.G.L. Leach
Organization: University of the Aegean
Department: GEODYSYC, Department of Mathematics
T.A. Ford
Organization: University of Natal
Department: School of Pure and Applied Chemistry
P.H. Matabal
Organization: University of Natal
Department: School of Pure and Applied Chemistry
David P. White
Organization: University of Illinois
Department: Beckman Institute for Advanced Science and Technology
Journal / Anthology

Journal of Mathematical Chemistry
Year: 2002
Volume: 32
Issue: 4
Page range: 361-379
Description

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.
Subjects

*Mathematics > Geometry > Solid Geometry
*Science > Chemistry