On the quantum nature of an excess proton in liquid hydrogen fluoride

Simone Raugei, Michael L. Klein

Research output: Contribution to journalArticle

19 Citations (Scopus)

Abstract

Liquid hydrogen fluoride consists of chains of hydrogen-bonded molecules. The nature of an excess proton in liquid HF, which is of interest not only for its own sake, but also in relation to superacid chemistry and to its behavior in water, has been studied using computer simulations. The methodology employed is the density-functional-theory-based path-integral Car-Parrinello ab initio molecular dynamics. The excess proton, which formally exists as a H 2F+ or a H2F2+ defect in an HF chain, is found to strongly perturb the chain to which it is attached. Moreover, due to large zero-point energy, the charge defect is largely delocalized over several HF molecules.

Original languageEnglish
Pages (from-to)1569-1576
Number of pages8
JournalChemPhysChem
Volume5
Issue number10
DOIs
Publication statusPublished - Oct 18 2004

Fingerprint

Hydrofluoric Acid
liquid hydrogen
hydrofluoric acid
Protons
Defects
Molecules
protons
zero point energy
defects
Liquids
Density functional theory
Molecular dynamics
molecules
Hydrogen
Railroad cars
computerized simulation
methodology
chemistry
molecular dynamics
density functional theory

Keywords

  • Ab initio calculations
  • Molecular dynamics
  • Proton diffusion
  • Quantum effects
  • Superacidic systems

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

On the quantum nature of an excess proton in liquid hydrogen fluoride. / Raugei, Simone; Klein, Michael L.

In: ChemPhysChem, Vol. 5, No. 10, 18.10.2004, p. 1569-1576.

Research output: Contribution to journalArticle

Raugei, Simone ; Klein, Michael L. / On the quantum nature of an excess proton in liquid hydrogen fluoride. In: ChemPhysChem. 2004 ; Vol. 5, No. 10. pp. 1569-1576.
@article{8b087cdbaa224b2d9b09fdf4e6902a15,
title = "On the quantum nature of an excess proton in liquid hydrogen fluoride",
abstract = "Liquid hydrogen fluoride consists of chains of hydrogen-bonded molecules. The nature of an excess proton in liquid HF, which is of interest not only for its own sake, but also in relation to superacid chemistry and to its behavior in water, has been studied using computer simulations. The methodology employed is the density-functional-theory-based path-integral Car-Parrinello ab initio molecular dynamics. The excess proton, which formally exists as a H 2F+ or a H2F2+ defect in an HF chain, is found to strongly perturb the chain to which it is attached. Moreover, due to large zero-point energy, the charge defect is largely delocalized over several HF molecules.",
keywords = "Ab initio calculations, Molecular dynamics, Proton diffusion, Quantum effects, Superacidic systems",
author = "Simone Raugei and Klein, {Michael L.}",
year = "2004",
month = "10",
day = "18",
doi = "10.1002/cphc.200400198",
language = "English",
volume = "5",
pages = "1569--1576",
journal = "ChemPhysChem",
issn = "1439-4235",
publisher = "Wiley-VCH Verlag",
number = "10",

}

TY - JOUR

T1 - On the quantum nature of an excess proton in liquid hydrogen fluoride

AU - Raugei, Simone

AU - Klein, Michael L.

PY - 2004/10/18

Y1 - 2004/10/18

N2 - Liquid hydrogen fluoride consists of chains of hydrogen-bonded molecules. The nature of an excess proton in liquid HF, which is of interest not only for its own sake, but also in relation to superacid chemistry and to its behavior in water, has been studied using computer simulations. The methodology employed is the density-functional-theory-based path-integral Car-Parrinello ab initio molecular dynamics. The excess proton, which formally exists as a H 2F+ or a H2F2+ defect in an HF chain, is found to strongly perturb the chain to which it is attached. Moreover, due to large zero-point energy, the charge defect is largely delocalized over several HF molecules.

AB - Liquid hydrogen fluoride consists of chains of hydrogen-bonded molecules. The nature of an excess proton in liquid HF, which is of interest not only for its own sake, but also in relation to superacid chemistry and to its behavior in water, has been studied using computer simulations. The methodology employed is the density-functional-theory-based path-integral Car-Parrinello ab initio molecular dynamics. The excess proton, which formally exists as a H 2F+ or a H2F2+ defect in an HF chain, is found to strongly perturb the chain to which it is attached. Moreover, due to large zero-point energy, the charge defect is largely delocalized over several HF molecules.

KW - Ab initio calculations

KW - Molecular dynamics

KW - Proton diffusion

KW - Quantum effects

KW - Superacidic systems

UR - http://www.scopus.com/inward/record.url?scp=8144221734&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=8144221734&partnerID=8YFLogxK

U2 - 10.1002/cphc.200400198

DO - 10.1002/cphc.200400198

M3 - Article

C2 - 15535556

AN - SCOPUS:8144221734

VL - 5

SP - 1569

EP - 1576

JO - ChemPhysChem

JF - ChemPhysChem

SN - 1439-4235

IS - 10

ER -