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Bond dissociation & electronegativity equalization

Toon Verstraelen UGent, Paul W Ayers, Veronique Van Speybroeck UGent and Michel Waroquier UGent (2012) Exchange-correlation and Chemical Bonding, GQCG Discussion day, Abstracts.
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.
Please use this url to cite or link to this publication:
author
organization
alternative title
Bond dissociation and electronegativity equalization
year
type
conference
publication status
published
subject
in
Exchange-correlation and Chemical Bonding, GQCG Discussion day, Abstracts
publisher
Ghent University. Ghent Quantum Chemistry Group (GQCG)
conference name
GQCG Discussion day on Exchange-correlation and Chemical Bonding
conference location
Ghent, Belgium
conference start
2012-10-08
conference end
2012-10-08
language
English
UGent publication?
yes
classification
C3
copyright statement
I have retained and own the full copyright for this publication
id
3023623
handle
http://hdl.handle.net/1854/LU-3023623
alternative location
http://www.quantum.ugent.be/mediawiki/index.php?title=Toon_Verstraelen
date created
2012-10-11 13:56:56
date last changed
2012-10-12 13:10:29
@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},
}

Chicago
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).
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).
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.
MLA
Verstraelen, Toon, Paul W Ayers, Veronique Van Speybroeck, et al. “Bond Dissociation & Electronegativity Equalization.” Exchange-correlation and Chemical Bonding, GQCG Discussion Day, Abstracts. Ghent University. Ghent Quantum Chemistry Group (GQCG), 2012. Print.