Quantum chemical topology: On bonds and potentials

    Research output: Chapter in Book/Report/Conference proceedingChapter


    In this essay-like review two different aspects of the "Quantum Chemical Topology" (QCT) approach are critically discussed at great length. One is the ability to compute bonding patterns in single molecules, complexes or crystals based on the topology of the electron density, via the concept of the bond path. The other aspect is the development of an intermolecular potential based on multipole moments of topological atoms. Although bond paths have been embraced by a wide community and successfully applied to reveal interesting insights, there is an ongoing debate about their interpretation. The ongoing work on QCT potentials leads to a consistent force field for proteins and liquid water. Radical ideas on the modelling of polarisation, the short-range regime, overlap, and the nature of quantum delocalisation are presented.
    Original languageEnglish
    Title of host publicationStructure and Bonding|Struct. Bond.
    PublisherSpringer Nature
    Number of pages55
    Publication statusPublished - 19 Jul 2005


    • Atoms in molecules
    • Chemical bonding
    • Convergence
    • Coulomb interaction
    • Electrostatic potential
    • Force fields
    • Intermolecular potential
    • Multipole moments
    • Polarisation
    • Quantum chemical topology
    • Quantum mechanics
    • Reduced density matrix


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