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It is well known that the Electrongativity Equalization Mtehod (EEM) fails to describe the charge distribution upon bond dissocation. In this presentation, the bond dissocation is studied with the Atom-Condensed Kohn-Sham DFT approximated to second order (ACKS2). After reviewing the basic equations, a two-fragment system is studied in the dissociation limit. The limiting behavior of the Coulomb interaction (1/r) and the Kohn-Sham matrix elements (exponentially decaying) are plugged into the equations. The solution exhibits integer dissocuation limits, in line with high-level ab initio computations. A direct fit of the ACKS2 model to reproduce constrained CAS-SCF reference data yield parameters that are in line with experimental atomic data.

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MLA
Verstraelen, Toon et al. “Bond Dissociation & Electronegativity Equalization.” Exchange-correlation and Chemical Bonding, GQCG Discussion Day, Abstracts. Ghent University. Ghent Quantum Chemistry Group (GQCG), 2012. Print.
APA
Verstraelen, T., Ayers, P. W., Van Speybroeck, V., & Waroquier, M. (2012). Bond dissociation & electronegativity equalization. Exchange-correlation and Chemical Bonding, GQCG Discussion day, Abstracts. Presented at the GQCG Discussion day on Exchange-correlation and Chemical Bonding, Ghent University. Ghent Quantum Chemistry Group (GQCG).
Chicago author-date
Verstraelen, Toon, Paul W Ayers, Veronique Van Speybroeck, and Michel Waroquier. 2012. “Bond Dissociation & Electronegativity Equalization.” In Exchange-correlation and Chemical Bonding, GQCG Discussion Day, Abstracts. Ghent University. Ghent Quantum Chemistry Group (GQCG).
Chicago author-date (all authors)
Verstraelen, Toon, Paul W Ayers, Veronique Van Speybroeck, and Michel Waroquier. 2012. “Bond Dissociation & Electronegativity Equalization.” In Exchange-correlation and Chemical Bonding, GQCG Discussion Day, Abstracts. Ghent University. Ghent Quantum Chemistry Group (GQCG).
Vancouver
1.
Verstraelen T, Ayers PW, Van Speybroeck V, Waroquier M. Bond dissociation & electronegativity equalization. Exchange-correlation and Chemical Bonding, GQCG Discussion day, Abstracts. Ghent University. Ghent Quantum Chemistry Group (GQCG); 2012.
IEEE
[1]
T. Verstraelen, P. W. Ayers, V. Van Speybroeck, and M. Waroquier, “Bond dissociation & electronegativity equalization,” in Exchange-correlation and Chemical Bonding, GQCG Discussion day, Abstracts, Ghent, Belgium, 2012.
@inproceedings{3023623,
  abstract     = {It is well known that the Electrongativity Equalization Mtehod (EEM) fails to describe the charge distribution upon bond dissocation. In this presentation, the bond dissocation is studied with the Atom-Condensed Kohn-Sham DFT approximated to second order (ACKS2). After reviewing the basic equations, a two-fragment system is studied in the dissociation limit. The limiting behavior of the Coulomb interaction (1/r) and the Kohn-Sham matrix elements (exponentially decaying) are plugged into the equations. The solution exhibits integer dissocuation limits, in line with high-level ab initio computations. A direct fit of the ACKS2 model to reproduce constrained CAS-SCF reference data yield parameters that are in line with experimental atomic data.},
  author       = {Verstraelen, Toon and Ayers, Paul W and Van Speybroeck, Veronique and Waroquier, Michel},
  booktitle    = {Exchange-correlation and Chemical Bonding, GQCG Discussion day, Abstracts},
  language     = {eng},
  location     = {Ghent, Belgium},
  publisher    = {Ghent University. Ghent Quantum Chemistry Group (GQCG)},
  title        = {Bond dissociation & electronegativity equalization},
  url          = {http://www.quantum.ugent.be/mediawiki/index.php?title=Toon_Verstraelen},
  year         = {2012},
}