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RhoScope: a highly portable computer program for visualization of the zero-flux atomic surfaces
1Department of Chemistry, Florida State University, Tallahassee 32306-3006.
Journal of Molecular Graphics
|March 1, 1994
Summary
This study introduces RhoScope, a portable program for visualizing atomic surfaces defined by zero-flux surfaces in electron density gradients. It aids in understanding complex molecular structures and electron distributions.
Area of Science:
- Quantum Chemistry
- Computational Chemistry
- Chemical Physics
Background:
- Topological theory of atoms in molecules defines atomic boundaries using zero-flux surfaces in electron density gradients.
- These atomic surfaces possess complex shapes reflecting local electron distribution characteristics.
Purpose of the Study:
- To describe RhoScope, a portable computer visualization program.
- To display zero-flux atomic surfaces for analyzing molecular electron density.
Main Methods:
- Development of a portable computer visualization program named RhoScope.
- Utilizing RhoScope to render and display zero-flux atomic surfaces.
Main Results:
- RhoScope successfully visualizes complex atomic surfaces.
- Examples of atomic surfaces in C60 cluster and C2H2LiCl carbenoid are presented.
Conclusions:
- RhoScope is an effective tool for visualizing atomic surfaces.
- The program facilitates the study of electron density distributions in molecules.