Geometrically faithful homeomorphisms between the electron density and the bare nuclear potential

摘要: The topology of the nuclear potential, Vnuc(r), just over 130 molecules and molecular complexes is investigated compared with electron density (r). As positions are kept fixed in this comparison, work screens for geometrically faithful homeomorphisms between (r) Vnuc(r). In set spanning simple inorganic moieties, strained (and cyclic) hydrocarbons, (fused) aromatics, boranes, van der Waals complexes, water clusters, a few biomolecules, about 70% systems show homeomorphism. A analytical formula derived, expressing position (3,1) critical point any diatomic as function participating atomic numbers. Vnuc(r) at one location molecule can sensitively depend on presence or absence substituent far away from location. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem 109: 2542-2553,