On Dipole Moments and Hydrogen Bond Identification in Water Clusters

Research output: Contribution to journalArticle

10 Citations (Scopus)

Abstract

It is demonstrated that the localized orbitals calculated for a water cluster have small delocalization tails along the hydrogen bonds, that are crucial in determining the resulting dipole moments of the system. (By cutting them, one gets much smaller dipole moments for the individual monomers - close to the values one obtains by using a Bader-type analysis.) This means that the individual water monomers can be delimited only in a quite fuzzy manner, and the electronic charge density in a given point cannot be assigned completely to that or another molecule. Thus, one arrives to the brink of breaking the concept of a water cluster consisting of individual molecules. The analysis of the tails of the localized orbitals can also be used to identify the pairs of water molecules actually forming hydrogen bonds.

Original languageEnglish
Pages (from-to)4408-4417
Number of pages10
JournalJournal of Physical Chemistry A
Volume120
Issue number25
DOIs
Publication statusPublished - Jun 30 2016

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Dipole moment
Hydrogen bonds
dipole moments
hydrogen bonds
Water
water
Molecules
monomers
Monomers
molecules
orbitals
Charge density
electronics

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

On Dipole Moments and Hydrogen Bond Identification in Water Clusters. / Bakó, I.; Mayer, I.

In: Journal of Physical Chemistry A, Vol. 120, No. 25, 30.06.2016, p. 4408-4417.

Research output: Contribution to journalArticle

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