Matches in UGent Biblio for { <https://biblio.ugent.be/publication/3023623#aggregation> ?p ?o. }
Showing items 1 to 30 of
30
with 100 items per page.
- aggregation classification "C3".
- aggregation creator B87658.
- aggregation creator person.
- aggregation creator person.
- aggregation creator person.
- aggregation date "2012".
- aggregation format "application/pdf".
- aggregation hasFormat 3023623.bibtex.
- aggregation hasFormat 3023623.csv.
- aggregation hasFormat 3023623.dc.
- aggregation hasFormat 3023623.didl.
- aggregation hasFormat 3023623.doc.
- aggregation hasFormat 3023623.json.
- aggregation hasFormat 3023623.mets.
- aggregation hasFormat 3023623.mods.
- aggregation hasFormat 3023623.rdf.
- aggregation hasFormat 3023623.ris.
- aggregation hasFormat 3023623.txt.
- aggregation hasFormat 3023623.xls.
- aggregation hasFormat 3023623.yaml.
- aggregation language "eng".
- aggregation publisher "Ghent University. Ghent Quantum Chemistry Group (GQCG)".
- aggregation rights "I have retained and own the full copyright for this publication".
- aggregation subject "Physics and Astronomy".
- aggregation title "Bond dissociation & electronegativity equalization".
- aggregation 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.".
- aggregation authorList BK226122.
- aggregation aggregates 3023635.
- aggregation isDescribedBy 3023623.
- aggregation similarTo LU-3023623.