Počet záznamů: 1

The Influence of Atoms-in Molecules Methods on Shared Electron Distribution Indices and Domain Averaged Fermi Holes

  1. 1.
    0349252 - UCHP-M 2011 RIV US eng J - Článek v odborném periodiku
    Bultinck, P. - Cooper, D.L. - Ponec, Robert
    The Influence of Atoms-in Molecules Methods on Shared Electron Distribution Indices and Domain Averaged Fermi Holes.
    Journal of Physical Chemistry A. Roč. 114, č. 33 (2010), s. 8754-8763 ISSN 1089-5639
    Grant CEP: GA ČR GA203/09/0118
    Výzkumný záměr: CEZ:AV0Z40720504
    Klíčová slova: shared electron distribution index * domain averaged fermi holes * atoms in molecules
    Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
    Impakt faktor: 2.732, rok: 2010

    The effect of using different methods to obtain Atoms in Molecules (AIM) on the Shared-Electron Distribution Indices (SEDI) and Domain Averaged Fermi Holes (DAFH) is examined using a test set of diatomic molecules. Use of Bader’s binary AIM model gives significantly different SEDI as a function of internuclear distances than do self consistent Hirshfeld based AIM models. DAFH eigenvectors remain very similar for all AIM among the different methods. The corresponding eigenvalues are found to differ significantly although the sums of complementary eigenvalues show only relatively small changes. The choice of a binary division of molecular space into AIM domains is found to lead to extra structure in SEDI curves, but this probably has limited chemical significance.
    Trvalý link: http://hdl.handle.net/11104/0006083