Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 119, Issue 10, Pages 5037-5043Publisher
AMER INST PHYSICS
DOI: 10.1063/1.1597652
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A new algorithm for locating the critical points (CP's) of a three-dimensional molecular scalar field is discussed. The algorithm is based on a ray search from the surface extrema of appropriately defined atom-centered spheres. The algorithm is tested for molecular electrostatic potentials and electron densities of a few test molecules such as tetrahedrane, cubane, anthracene, diborane, etc. Furthermore, the Poincare-Hopf relationship is examined for the set of CP's thus obtained. A topological interpretation of the Euler characteristic of a given isosurface is employed for a stronger regional check on the number of CP's enclosed in the isosurface. (C) 2003 American Institute of Physics.
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