Journal
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
Volume 109, Issue 11, Pages 2542-2553Publisher
WILEY
DOI: 10.1002/qua.22215
Keywords
quantum chemical topology; electron density; nuclear potential; homeomorphism; atoms in molecules
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The topology of the nuclear potential, V-nuc(r), of just over 130 molecules and molecular complexes is investigated and compared with the topology of the electron density p(r). As nuclear positions are kept fixed in this comparison, this work screens for geonietrically faithful homeomorphisms between rho(r) and V-nuc(r). In this set of molecules spanning simple inorganic moieties, strained (and cyclic) hydrocarbons, (fused) aromatics, boranes, van der Waals complexes, water clusters, and a few biomolecules, about 70% of the systems show this homeomorphism. A simple analytical formula is derived, expressing the position of a (3,-1) critical point in any diatomic as a function of the participating atomic numbers. The topology of V-nuc(r) at one location of a molecule can sensitively depend on the presence or absence of a substituent far away from this location. (C) 2009 Wiley Periodicals, Inc. Int J Quantum Chem 109: 2542-2553, 2009
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