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

Paul L A Popelier, Éric A G Brémond

    Research output: Contribution to journalArticlepeer-review


    The topology of the nuclear potential, Vnuc(r), of just over 130 molecules and molecular complexes is investigated and compared with the topology of the electron density ρ (r). As nuclear positions are kept fixed in this comparison, this work screens for geometrically faithful homeomorphisms between ρ (r) and Vnuc(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 Vnuc(r) at one location of a molecule can sensitively depend on the presence or absence of a substituent far away from this location. © 2009 Wiley Periodicals, Inc.
    Original languageEnglish
    Pages (from-to)2542-2553
    Number of pages11
    JournalInternational Journal of Quantum Chemistry
    Issue number11
    Publication statusPublished - 2009


    • Atoms in molecules
    • Electron density
    • Homeomorphism
    • Nuclear potential
    • Quantum chemical topology


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