The Density and Molecular Complexity of Gaseous Hydrogen Fluoride

Simons, J. H.; Hildebrand, Joel H.

doi:10.1021/ja01675a007

Cited by 78 publications

(40 citation statements)

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“…except for the reluctance of HF to lose an HF 4 unit. 23 Early evidence for a dominant role of the hexamer 57 seems to be a consequence of model simplification. 58 ᎐ 60 Nevertheless, in some speculations it has been associated with aromaticity, analogous to the benzene case.…”

Section: Introduction Ydrogen Fluoride Complexes Are An Idealmentioning

confidence: 99%

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A critical analysis of electronic density functionals for structural, energetic, dynamic, and magnetic properties of hydrogen fluoride clusters

et al. 1997

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Section: Introduction Ydrogen Fluoride Complexes Are An Idealmentioning

confidence: 99%

“…58 ᎐ 60 Nevertheless, in some speculations it has been associated with aromaticity, analogous to the benzene case. 57 We will address the question of aromaticity in HF clusters from an NMR viewpoint.…”

Section: Introduction Ydrogen Fluoride Complexes Are An Idealmentioning

confidence: 99%

A critical analysis of electronic density functionals for structural, energetic, dynamic, and magnetic properties of hydrogen fluoride clusters

et al. 1997

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“…The rovibrational energies are given by 74 (14,2) 710.655 31 0.00 P (14,3) 710.659 96 0.000 20 1.00 P (14,4) 710.668 92 0.000 36 1.00 P (14,5) 710.679 30 Ϫ0.000 25 1.00 P (14,6) 710.691 90 Ϫ0.000 34 1.00 P (14,7) 710.705 02 Ϫ0.000 65 1.00 P (14,8) 710.718 23 Ϫ0.000 10 1.00 P (14,9) 710.727 80 Ϫ0.000 03 1.00 P (13,1) 710.975 75 Ϫ0.000 48 1.00 P (13,2) 710.981 23 0.00 P (13,3) 710.986 40 0.000 08 1.00 P (13,4) 710.995 23 Ϫ0.000 15 1.00 P (13,5) 711.006 46 Ϫ0.000 10 1.00 P (13,6) 711.019 36 Ϫ0.000 20 1.00 P (13,7) 711.033 45 Ϫ0.000 04 1.00 P (13,8) 711.047 24 0.000 36 1.00 P (13,9) 711.059 29 0.00 P (12,1) 711.297 80 Ϫ0.000 24 1.00 P (12,3) 711.308 27 Ϫ0.000 08 1.00 P (12,4) 711.317 54 0.000 18 1.00 P (12,5) 711.328 72 0.000 00 1.00 P (12,6) 711.341 87 Ϫ0.000 15 1.00 P (12,7) 711.356 21 Ϫ0.000 22 1.00 P …”

Section: A Observed Librational Bandsmentioning

confidence: 99%

“…Consequently, the vapor system has been the object of considerable research over the past century. [1][2][3][4][5][6][7][8][9][10][11] In recent years, great progress has been made in both the use of ab initio techniques to calculate the potential energy surfaces and relevant properties of the small hydrogen fluoride clusters and in the use of various spectroscopic techniques to record cluster spectra. The microwave and radio frequency spectra of the hydrogen fluoride dimer were first studied more than 25 years ago and the dimer was one of the first hydrogen-bonded clusters studied in high resolution that exhibited internal motion of its bonding moieties.…”

Section: Introductionmentioning

confidence: 99%

Rotationally resolved spectroscopy of a librational fundamental band of hydrogen fluoride tetramer

Blake

Sharpe

Xantheas

2000

The Journal of Chemical Physics

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Articles you may be interested inCommunication: Convergence of anharmonic infrared intensities of hydrogen fluoride in traditional and explicitly correlated coupled cluster calculations J. Chem. Phys. 135, 131103 (2011); 10.1063/1.3647566 The HOOH UV spectrum: Importance of the transition dipole moment and torsional motion from semiclassical calculations on an ab initio potential energy surface J. Chem. Phys. 132, 084304 (2010); 10.1063/1.3317438 State-resolved unimolecular dissociation of cis-cis HOONO: Product state distributions and action spectrum in the 2 ν O H band region Photodissociation of hydrogen iodide on the surface of large argon clusters: The orientation of the librational wave function and the scattering from the cluster cage J. Chem. Phys. 120, 4498 (2004); 10.1063/1.1643895Far-infrared laser vibration-rotation-tunneling spectroscopy of water clusters in the librational band region of liquid water

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“…Early measurements of gas-phase volumetric data (Simons and Hildebrand, 1924;Long, 1943) suggested the monomerhexamer model for hydrogen fluoride. These measurements, however, covered only a very limited range of temperatures and densities.…”

Section: Association Model For Hfmentioning

confidence: 99%

Modeling phase equilibria in mixtures containing hydrogen fluoride and halocarbons

Łencka

Anderko

1993

AIChE Journal

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Recently, much attention has been focused on the production of environmentally acceptable refrigerants, which not only offer desirable physico-chemical properties, but do not deplete the ozone layer and do not cause the greenhouse effect. The production 0 1 such refrigerants involves the separation of multicomponent mixtures containing hydrogen fluoride, hydrogen chloride, and various chlorinated and fluorinated hydrocarbons (Knapp et al., 1991). Therefore, it is indispensable to know the phase behavior of these mixtures. While the phase behavior of refrigerant mixtures can be adequately modeled in the absence of HF (hydrogen fluoride) using standard thermodynamic techniques, hydrogen fluoride drastically increases the complexity of the mixture because of its unusually strong association. The association of HF manifests itself in its significantly reduced gas-phase compressibility factor and the strong nonideality of mixtures containing HF and hydrocarbons or halocarbons.In this work, we develop an accurate, yet simple, association model for hydrogen fluoride and compare it with simulation data. The model is combined with a simple equation of state to yield a closed-form expression that is applicable to both pure fluids and mixtures. In addition to representing the purecomponent data for HF, the theory accurately predicts phase equilibria in HF + halocarbon systems.

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The Density and Molecular Complexity of Gaseous Hydrogen Fluoride

Cited by 78 publications

References 0 publications

A critical analysis of electronic density functionals for structural, energetic, dynamic, and magnetic properties of hydrogen fluoride clusters

A critical analysis of electronic density functionals for structural, energetic, dynamic, and magnetic properties of hydrogen fluoride clusters

Rotationally resolved spectroscopy of a librational fundamental band of hydrogen fluoride tetramer

Modeling phase equilibria in mixtures containing hydrogen fluoride and halocarbons

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