Analysis of weakly bound structures: Hydrogen bond and the electron density in a water dimer

F. Bartha, O. Kapuy, C. Kozmutza, C. Van Alsenoy

Research output: Contribution to journalArticle

20 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)117-122
Number of pages6
JournalJournal of Molecular Structure: THEOCHEM
Volume666-667
DOIs
Publication statusPublished - Dec 29 2003

Keywords

  • Electron density
  • Localized molecular orbitals
  • Water dimer

ASJC Scopus subject areas

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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