Number of the records: 1  

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

  1. 1.
    0446890 - ÚCHP 2016 RIV GB eng J - Journal Article
    Cooper, D.L. - Ponec, Robert - Kohout, M.
    Are Orbital-Resolved Shared-Electron Distribution Indices and Cioslowski Covalent Bond Orders Useful for Molecules?
    Molecular Physics. Roč. 113, 13-14 (2015), s. 1682-1689. ISSN 0026-8976. E-ISSN 1362-3028
    Institutional support: RVO:67985858
    Keywords : domain averaged fermi holes * shared electron-distribution indices * Cioslowski covalent bond orders
    Subject RIV: CC - Organic Chemistry
    Impact factor: 1.837, year: 2015

    Values 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.
    Permanent Link: http://hdl.handle.net/11104/0248868
     
    FileDownloadSizeCommentaryVersionAccess
    0446890.pdf1785.2 KBAuthor’s postprintopen-access
     
Number of the records: 1