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Computation of the Effective Volumes of Covalently Bonded Molecules
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| Organization: | University of the Aegean |
| Department: | GEODYSYC, Department of Mathematics |
| Organization: | University of Natal |
| Department: | School of Pure and Applied Chemistry |
| Organization: | University of Natal |
| Department: | School of Pure and Applied Chemistry |
| Organization: | University of Illinois |
| Department: | Beckman Institute for Advanced Science and Technology |
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| Journal of Mathematical Chemistry |
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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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