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Are Orbital-Resolved Shared-Electron Distribution Indices and Cioslowski Covalent Bond Orders Useful for Molecules?

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    SYSNO ASEP0446890
    Document TypeJ - Journal Article
    R&D Document TypeJournal Article
    Subsidiary JČlánek ve WOS
    TitleAre Orbital-Resolved Shared-Electron Distribution Indices and Cioslowski Covalent Bond Orders Useful for Molecules?
    Author(s) Cooper, D.L. (GB)
    Ponec, Robert (UCHP-M) RID, ORCID, SAI
    Kohout, M. (DE)
    Source TitleMolecular Physics - ISSN 0026-8976
    Roč. 113, 13-14 (2015), s. 1682-1689
    Number of pages8 s.
    Languageeng - English
    CountryGB - United Kingdom
    Keywordsdomain averaged fermi holes ; shared electron-distribution indices ; Cioslowski covalent bond orders
    Subject RIVCC - Organic Chemistry
    Institutional supportUCHP-M - RVO:67985858
    UT WOS000357933400019
    EID SCOPUS84937731677
    DOI10.1080/00268976.2015.1004377
    AnnotationValues of a delocalisation index that is also known as the shared-electron distribution index can be resolved into contributions from individual domain-averaged Fermi hole functions. In order to assess the utility of this approach, as well as of the partitioning of Cioslowski covalent bond orders into contributions associated with individual localised natural orbitals, results are examined for three molecular test cases: HeH and Be2 are considered for short nuclear separations, for which these systems are demonstrably not bound, and the σ framework of N2 near its equilibrium geometry is examined.
    WorkplaceInstitute of Chemical Process Fundamentals
    ContactEva Jirsová, jirsova@icpf.cas.cz, Tel.: 220 390 227
    Year of Publishing2016
Number of the records: 1