Title
Analysis of weakly bound structures: hydrogen bond and the electron density in a water dimer Analysis of weakly bound structures: hydrogen bond and the electron density in a water dimer
Author
Faculty/Department
Faculty of Sciences. Chemistry
Publication type
article
Publication
Amsterdam ,
Subject
Chemistry
Source (journal)
Theochem: applications of theoretical chemistry to organic, inorganic and biological problems. - Amsterdam, 1981 - 2010
Source (book)
Symposium on Role of Chemistry in the Evolution of Molecular Medicine, JUN 27-29, 2003, UNIV SZEGED, SZEGED, HUNGARY
Volume/pages
666(2003) , p. 117-122
ISSN
0166-1280
ISI
000188928800015
Carrier
E
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
Abstract
The formation of the hydrogen bond is investigated in terms of the charge density. The water dimer is chosen as an example, and the redistribution of the electrons due to the H-bond is discussed. The density difference between interacting and non-interacting monomers is partitioned using localized orbitals and localized partial densities. Although the change in the electronic density is not completely described by the deformation of the two localized orbitals, OH bond and the appropriate lone pair orbital, the binding region is already well characterized with these local densities. (C) 2003 Published by Elsevier B.V.
E-info
https://repository.uantwerpen.be/docman/iruaauth/47d6c3/be56598.pdf
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