dorsal/arxiv
View SchemaCrystal structures and proton dynamics in potassium and cesium hydrogen bistrifluoroacetate salts with strong symmetric hydrogen bonds
| Authors | A. Cousson, J. F. R. Archilla, J. Tomkinson, F. Fillaux |
|---|---|
| Categories | |
| ArXiv ID | physics/0404083 |
| URL | https://arxiv.org/abs/physics/0404083 |
| DOI | 10.1063/1.2927353 |
| Journal | J. Chem. Phys. 128, 204502 (2008) |
Abstract
The crystal structures of potassium and cesium bistrifluoroacetates were determined at room temperature and at 20 K and 14 K, respectively, with the single crystal neutron diffraction technique. The crystals belong to the I2/a and A2/a monoclinic space groups, respectively, and there is no visible phase transition. For both crystals, the trifluoroacetate entities form dimers linked by very short hydrogen bonds lying across a centre of inversion. Any proton disorder or double minimum potential can be rejected. The inelastic neutron scattering spectral profiles in the OH stretching region between 500 and 1000 cm^{-1} previously published [Fillaux and Tomkinson, Chem. Phys. 158 (1991) 113] are reanalyzed. The best fitting potential has the major characteristics already reported for potassium hydrogen maleate [Fillaux et al. Chem. Phys. 244 (1999) 387]. It is composed of a narrow well containing the ground state and a shallow upper part corresponding to dissociation of the hydrogen bond.
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"abstract": "The crystal structures of potassium and cesium bistrifluoroacetates were\ndetermined at room temperature and at 20 K and 14 K, respectively, with the\nsingle crystal neutron diffraction technique. The crystals belong to the I2/a\nand A2/a monoclinic space groups, respectively, and there is no visible phase\ntransition. For both crystals, the trifluoroacetate entities form dimers linked\nby very short hydrogen bonds lying across a centre of inversion. Any proton\ndisorder or double minimum potential can be rejected. The inelastic neutron\nscattering spectral profiles in the OH stretching region between 500 and 1000\ncm^{-1} previously published [Fillaux and Tomkinson, Chem. Phys. 158 (1991)\n113] are reanalyzed. The best fitting potential has the major characteristics\nalready reported for potassium hydrogen maleate [Fillaux et al. Chem. Phys. 244\n(1999) 387]. It is composed of a narrow well containing the ground state and a\nshallow upper part corresponding to dissociation of the hydrogen bond.",
"arxiv_id": "physics/0404083",
"authors": [
"A. Cousson",
"J. F. R. Archilla",
"J. Tomkinson",
"F. Fillaux"
],
"categories": [
"physics.chem-ph",
"nlin.PS"
],
"doi": "10.1063/1.2927353",
"journal_ref": "J. Chem. Phys. 128, 204502 (2008)",
"title": "Crystal structures and proton dynamics in potassium and cesium hydrogen bistrifluoroacetate salts with strong symmetric hydrogen bonds",
"url": "https://arxiv.org/abs/physics/0404083"
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