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

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    0446890 - ÚCHP 2016 RIV GB eng J - Článek v odborném periodiku
    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
    Institucionální podpora: RVO:67985858
    Klíčová slova: domain averaged fermi holes * shared electron-distribution indices * Cioslowski covalent bond orders
    Kód oboru RIV: CC - Organická chemie
    Impakt faktor: 1.837, rok: 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.
    Trvalý link: http://hdl.handle.net/11104/0248868
     
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