Molecular electronic structure in one-dimensional Coulomb systems

Caleb J. Ball*, Pierre François Loos, Peter M.W. Gill

*Corresponding author for this work

    Research output: Contribution to journalArticlepeer-review

    9 Citations (Scopus)

    Abstract

    Following two recent papers [Phys. Chem. Chem. Phys., 2015, 17, 3196; Mol. Phys., 2015, 113, 1843], we perform a larger-scale study of chemical structure in one dimension (1D). We identify a wide, and occasionally surprising, variety of stable 1D compounds (from diatomics to tetra-atomics) as well as a small collection of stable polymeric structures. We define the exclusion potential, a 1D analogue of the electrostatic potential, and show that it can be used to rationalise the nature of bonding within molecules. This allows us to construct a small set of simple rules which can predict whether a putative 1D molecule should be stable.

    Original languageEnglish
    Pages (from-to)3987-3998
    Number of pages12
    JournalPhysical Chemistry Chemical Physics
    Volume19
    Issue number5
    DOIs
    Publication statusPublished - 2017

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