Nuclear quantum effects and hydrogen bonding in liquids

Simone Raugei, Michael L. Klein

Research output: Contribution to journalArticle

50 Citations (Scopus)

Abstract

We have employed ab initio path integral molecular dynamics simulations to investigate the role of nuclear quantum effects on the strength of hydrogen bonds in liquid hydrogen fluoride. Nuclear quantum effects are shown to be responsible for a stronger hydrogen bond and an enhanced dipole-dipole interaction, which lead, in turn, to a shortening of the H⋯F intrachain distance. The simulation results are analyzed in terms of the electronic density shifts with respect to a purely classical treatment of the nuclei. The observed enhanced hydrogen-bond interaction, which arises from a coupling of intra- and intermolecular effects, should be a general phenomenon occurring in all hydrogen-bonded systems.

Original languageEnglish
Pages (from-to)8992-8993
Number of pages2
JournalJournal of the American Chemical Society
Volume125
Issue number30
DOIs
Publication statusPublished - Jul 30 2003

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Hydrogen Bonding
Hydrogen
Hydrogen bonds
Liquids
Hydrofluoric Acid
Molecular dynamics
Molecular Dynamics Simulation
Computer simulation

ASJC Scopus subject areas

  • Chemistry(all)

Cite this

Nuclear quantum effects and hydrogen bonding in liquids. / Raugei, Simone; Klein, Michael L.

In: Journal of the American Chemical Society, Vol. 125, No. 30, 30.07.2003, p. 8992-8993.

Research output: Contribution to journalArticle

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