Comparison of the extent of hydrogen bonding in H2O-H 2O and H2O-CH4 systems

Cornelia Kozmutza, Imre Varga, L. Udvardi

Research output: Contribution to journalArticle

12 Citations (Scopus)

Abstract

The displacement of centroids of charge vectors is calculated for localized molecular orbitals for water-water and methane-water complexes. The nature of hydrogen bonding is analyzed in both cases. The centroids of the acceptor-lone pair and the donor-bond pair are all shifted, so they seem to significantly contribute to the H-bond formation in the water-water system. On the other hand, the charge distribution in the acceptor water molecule of the methane-water systems does not contribute substantially to the strengthening of the H-bond, therefore we experience a weaker H-bond in that case.

Original languageEnglish
Pages (from-to)95-97
Number of pages3
JournalJournal of Molecular Structure: THEOCHEM
Volume666-667
DOIs
Publication statusPublished - Dec 29 2003

Fingerprint

Hydrogen Bonding
Hydrogen bonds
Water
hydrogen
water
Methane
centroids
methane
Pair Bond
Charge distribution
Molecular orbitals
charge distribution
molecular orbitals
Hydrogen
Molecules
molecules

Keywords

  • Centroids
  • Hydrogen bonding
  • Localized orbitals

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Computational Theory and Mathematics
  • Atomic and Molecular Physics, and Optics

Cite this

Comparison of the extent of hydrogen bonding in H2O-H 2O and H2O-CH4 systems. / Kozmutza, Cornelia; Varga, Imre; Udvardi, L.

In: Journal of Molecular Structure: THEOCHEM, Vol. 666-667, 29.12.2003, p. 95-97.

Research output: Contribution to journalArticle

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N2 - The displacement of centroids of charge vectors is calculated for localized molecular orbitals for water-water and methane-water complexes. The nature of hydrogen bonding is analyzed in both cases. The centroids of the acceptor-lone pair and the donor-bond pair are all shifted, so they seem to significantly contribute to the H-bond formation in the water-water system. On the other hand, the charge distribution in the acceptor water molecule of the methane-water systems does not contribute substantially to the strengthening of the H-bond, therefore we experience a weaker H-bond in that case.

AB - The displacement of centroids of charge vectors is calculated for localized molecular orbitals for water-water and methane-water complexes. The nature of hydrogen bonding is analyzed in both cases. The centroids of the acceptor-lone pair and the donor-bond pair are all shifted, so they seem to significantly contribute to the H-bond formation in the water-water system. On the other hand, the charge distribution in the acceptor water molecule of the methane-water systems does not contribute substantially to the strengthening of the H-bond, therefore we experience a weaker H-bond in that case.

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