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

0349252 - ÚCHP 2011 RIV US eng J - Journal Article
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
R&D Projects: GA ČR GA203/09/0118
Institutional research plan: CEZ:AV0Z40720504
Keywords : shared electron distribution index * domain averaged fermi holes * atoms in molecules
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 2.732, year: 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.
Permanent Link: http://hdl.handle.net/11104/0006083