Počet záznamů: 1
The Influence of Atoms-in Molecules Methods on Shared Electron Distribution Indices and Domain Averaged Fermi Holes
- 1.0349252 - ÚCHP 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. E-ISSN 1520-5215
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
Počet záznamů: 1