Study of Low-Frequency Molecular Motions in HF, KHF2, KH2F3, and NaH2F3

Boutin, Henri; Safford, G. J.; Brajović, V.

doi:10.1063/1.1734155

Cited by 46 publications

(19 citation statements)

References 12 publications

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“…2 shows a (Q, ω)-map of the obtained current spectra j(Q, ω). The intensity around 50-60 meV can be attributed to an isotopically shifted librational mode, which was already observed in the early measurements on HF [12]. The second obvious part is the region of intensity in the small wave vector range up to Q ≈ 2.5 Å…”

Section: Resultssupporting

confidence: 61%

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Collective High Frequency Motions in Liquid Deuterium Fluoride

Demmel¹,

Heusel²,

Waldner³

et al. 2008

Zeitschrift Für Physikalische Chemie

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Hydrogen Bonding . Liquid Dynamics . Neutron SpectroscopyThe collective motions in liquid deuterium fluoride (DF) have been investigated by neutron scattering motivated by a MD simulation, which predicted an optic-type mode at small momentum transfers. Spectra of the measured longitudinal current correlation function show two modes. The lower frequency one originates from acoustic-type movements. The intensity of the higher frequency excitation can be attributed to an out of phase motion of neighboring DF molecules, an optic-type mode. Both, the frequencies and the intensity distribution in momentum space agree well with the MD simulation. The widths of the experimental spectra exceed the widths from the MD simulation and indicate missing relaxation processes in the simulation.

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Section: Resultssupporting

confidence: 61%

“…Furthermore, lines at 25 and 30 meV could be identified which have been related to in plane translational movements. By neutron scattering an inelastic mode at 67 meV and at 27 meV was observed in solid HF [12]. In the liquid state the high energy mode remained, but the lower one seems to disappear to a weak shoulder.…”

Section: Introductionmentioning

confidence: 92%

Collective High Frequency Motions in Liquid Deuterium Fluoride

Demmel¹,

Heusel²,

Waldner³

et al. 2008

Zeitschrift Für Physikalische Chemie

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“…[23]) and in the crystal (2.25 from ref. [24]). It is closer to the FÀF distances observed or computed in polyfluoride F(HF) n À ions, since these distances increase with n from 2.29 to 2.50 (see for example refs.…”

Section: Structure Of the Liquidmentioning

confidence: 99%

Ab Initio Molecular Dynamics Simulation of a Water–Hydrogen Fluoride Equimolar Mixture

Simon¹,

Klein

2005

ChemPhysChem

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Hydrogen fluoride and water can be mixed in any proportion. The resulting solutions have unique acidic properties. In particular, hydrogen fluoride undergoes a weak-to-strong acidity transition with increasing concentration of HF To supplement the knowledge already obtained on dilute or moderately concentrated solutions and gas-phase aggregates, an equimolar mixture is studied here by Car-Parrinello molecular dynamics. The natures of the ions and of the complexes formed in the equimolar liquid were determined. Specifically, H3O+, H5O2+, FH-OH2, and HF2- were spontaneously obtained while only hydronium and fluoride ions pre-exist in the equimolar crystal. The behaviour of the proton in the equimolar liquid was compared with mixtures of other proportions simulated previously in an attempt to relate proton dynamics to acidity. In the same way, the behaviour of HF2- was also examined. In this case, proton localization and transfer appeared to be driven by the fluctuating environment of the solvated ion.

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“…The two former structures are displayed in Figure 1. Later, several studies using IR, Raman, and NMR spectroscopies and inelastic neutron scattering experiments were undertaken [4], but were unable to settle the issue as to the position of the hydrogen atom. Finally, in 1975, the structure was investigated with the neutron powder diffraction method by Johnson et al [5] and the structure was found to be polar.…”

Section: Introductionmentioning

confidence: 99%

On the solid state of hydrogen fluoride: A self‐consistent crystal field study

Panas

1993

Int J of Quantum Chemistry

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A recently developed self-consistent crystal field (SCCF) method is applied to two suggested crystal structures of solid hydrogen fluoride, polar and nonpolar, respectively. Constrained geometry optimizations are performed and the results are compared with experiment and previous theoretical studies. Comparisons are also made with a previous SCCF study on hydrogen cyanide. The Pauli repulsion, dispersion, and "classical" crystal field contributions to the lattice energy are calculated.

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Study of Low-Frequency Molecular Motions in HF, KHF2, KH2F3, and NaH2F3

Cited by 46 publications

References 12 publications

Collective High Frequency Motions in Liquid Deuterium Fluoride

Collective High Frequency Motions in Liquid Deuterium Fluoride

Ab Initio Molecular Dynamics Simulation of a Water–Hydrogen Fluoride Equimolar Mixture

On the solid state of hydrogen fluoride: A self‐consistent crystal field study

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