Journal
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
Volume 666, Issue -, Pages 117-122Publisher
ELSEVIER
DOI: 10.1016/j.theochem.2003.08.020
Keywords
water dimer; electron density; localized molecular orbitals
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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.
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