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Influence of atoms-in-molecules methods on shared-electron distribution indices and domain averaged Fermi holes

(2010) JOURNAL OF PHYSICAL CHEMISTRY A. 114(33). p.8754-8763
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HPC-UGent: the central High Performance Computing infrastructure of Ghent University
Abstract
The effect of using different methods to obtain atoms in molecules (AIMs) on the shared-electron distribution indices (SEDIs) and domain-averaged Fermi holes (DAFHs) is examined using a test set of diatomic molecules. Use of Badet's binary AIM model gives significantly different SEDIs 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
Keywords
domain averaged Fermi hole, Shared-electron distribution index, atoms in molecules, CHEMICAL-BONDS, CHARGE-DENSITIES, LOCALIZATION, AROMATICITY, DEFINITION, DEPENDENCE, ANATOMY, MODEL, PAIR

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Citation

Please use this url to cite or link to this publication:

MLA
Bultinck, Patrick, David L Cooper, and Robert Ponec. “Influence of Atoms-in-molecules Methods on Shared-electron Distribution Indices and Domain Averaged Fermi Holes.” JOURNAL OF PHYSICAL CHEMISTRY A 114.33 (2010): 8754–8763. Print.
APA
Bultinck, P., Cooper, D. L., & Ponec, R. (2010). Influence of atoms-in-molecules methods on shared-electron distribution indices and domain averaged Fermi holes. JOURNAL OF PHYSICAL CHEMISTRY A, 114(33), 8754–8763.
Chicago author-date
Bultinck, Patrick, David L Cooper, and Robert Ponec. 2010. “Influence of Atoms-in-molecules Methods on Shared-electron Distribution Indices and Domain Averaged Fermi Holes.” Journal of Physical Chemistry A 114 (33): 8754–8763.
Chicago author-date (all authors)
Bultinck, Patrick, David L Cooper, and Robert Ponec. 2010. “Influence of Atoms-in-molecules Methods on Shared-electron Distribution Indices and Domain Averaged Fermi Holes.” Journal of Physical Chemistry A 114 (33): 8754–8763.
Vancouver
1.
Bultinck P, Cooper DL, Ponec R. Influence of atoms-in-molecules methods on shared-electron distribution indices and domain averaged Fermi holes. JOURNAL OF PHYSICAL CHEMISTRY A. 2010;114(33):8754–63.
IEEE
[1]
P. Bultinck, D. L. Cooper, and R. Ponec, “Influence of atoms-in-molecules methods on shared-electron distribution indices and domain averaged Fermi holes,” JOURNAL OF PHYSICAL CHEMISTRY A, vol. 114, no. 33, pp. 8754–8763, 2010.
@article{871934,
  abstract     = {The effect of using different methods to obtain atoms in molecules (AIMs) on the shared-electron distribution indices (SEDIs) and domain-averaged Fermi holes (DAFHs) is examined using a test set of diatomic molecules. Use of Badet's binary AIM model gives significantly different SEDIs 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},
  author       = {Bultinck, Patrick and Cooper, David L and Ponec, Robert},
  issn         = {1089-5639},
  journal      = {JOURNAL OF PHYSICAL CHEMISTRY A},
  keywords     = {domain averaged Fermi hole,Shared-electron distribution index,atoms in molecules,CHEMICAL-BONDS,CHARGE-DENSITIES,LOCALIZATION,AROMATICITY,DEFINITION,DEPENDENCE,ANATOMY,MODEL,PAIR},
  language     = {eng},
  number       = {33},
  pages        = {8754--8763},
  title        = {Influence of atoms-in-molecules methods on shared-electron distribution indices and domain averaged Fermi holes},
  url          = {http://dx.doi.org/10.1021/jp101707w},
  volume       = {114},
  year         = {2010},
}

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