RhoScope: a highly portable computer program for visualization of the zero-flux atomic surfaces.
Atomic boundaries are defined within the topological theory of atoms in molecules as zero-flux surfaces in the gradient of electron density. The so-defined atomic surfaces often have quite complicated shapes that reflect the local characteristics of the electron distribution. A highly portable computer visualization program, called RhoScope, that displays the zero-flux atomic surfaces is described in this article. Examples of atomic surfaces in the C60 cluster and the C2H2LiCl carbenoid, rendered with the help of RhoScope, are presented.
Department of Chemistry, Florida State University, Tallahassee 32306-3006.
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Nanayakkara
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Cioslowski
D002244:Carbon / Q000737:chemistry; D003196:Computer Graphics; D004583:Electrons; D008958:Models, Molecular; D012984:Software; D013499:Surface Properties
D002244:Carbon