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A neutron scattering study of strong-symmetric hydrogen bonds in potassium and cesium hydrogen bistrifluoroacetates: Determination of the crystal structures and of the single-well potentials for protons
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10.1063/1.2927353
/content/aip/journal/jcp/128/20/10.1063/1.2927353
http://aip.metastore.ingenta.com/content/aip/journal/jcp/128/20/10.1063/1.2927353

Figures

Image of FIG. 1.
FIG. 1.

Potential function, eigenstates, and wave functions along the stretching coordinate of the hydrogen bond proton in potassium hydrogen maleate, after Ref. 27.

Image of FIG. 2.
FIG. 2.

Comparison of the hydrogen bistrifluoroacetate entities of the potassium salt at 20 and . Right: Projection onto the mean plane of the carboxylic entities. Left: View along the hydrogen bond direction. The ellipsoids correspond to 50% probabilities for atoms.

Image of FIG. 3.
FIG. 3.

Comparison of the hydrogen bistrifluoroacetate entities of the cesium salt at 14 and . Right: Projection onto the mean plane of the carboxylic entities. Left: View along the hydrogen bond direction. The ellipsoids correspond to 50% probabilities for atoms.

Image of FIG. 4.
FIG. 4.

Inelastic neutron scattering spectra and band decomposition into Gaussian profiles in the region for and at . Only the filled components have counterparts in Raman (see text). The residual of the fit is compared to error bars.

Image of FIG. 5.
FIG. 5.

Left: Calculated potential and energy levels for . , with and in and Å units, respectively. Right: Calculated wave functions.

Image of FIG. 6.
FIG. 6.

Schematic representations of SSHBs in trifluoroacetate dimers (top) and hydrogen maleate (bottom), in the ground state (left), and in excited vibrational states (right). The wedge bonds represent lone pair orbitals (see text).

Tables

Generic image for table
Table I.

Neutron single crystal diffraction data and structure refinement for potassium and cesium hydrogen bistrifluoroacetates. . Space groups monoclinic for potassium and for cesium. Both with . The criterion for used reflections was . The variance for the last digit is given in parentheses. In all cases, 76 parameters were used in refinement on F.

Generic image for table
Table II.

Atomic positions and isotropic temperature factors for at (first lines) and (second lines). The variance for the last digit is given in parentheses.

Generic image for table
Table III.

Atomic positions and isotropic temperature factors for at (first lines) and (second lines). The variance for the last digit is given in parentheses.

Generic image for table
Table IV.

Thermal parameters in units for at (first lines) and (second lines). The variance for the last digit is given in parentheses. The thermal parameters account for the variation of the contribution of each atom to Bragg’s peak intensities through the thermal factor depending on the reciprocal lattice parameters , , and , and unit cell indices in reciprocal space , as .

Generic image for table
Table V.

Thermal parameters in units for at (first lines) and (second lines). The variance for the last digit is given in parentheses. See the caption of Table IV.

Generic image for table
Table VI.

Gaussian decomposition of the INS spectra of (KTFA) and (CTFA) in the OH stretching region (see Fig. 4). FWHM: Full width at half maximum. IR: Infrared. R: Raman.

Generic image for table
Table VII.

Observed and calculated OH stretching frequencies and INS relative intensities for for the potential function . and are in and Å units, respectively.

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/content/aip/journal/jcp/128/20/10.1063/1.2927353
2008-05-23
2014-04-24
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: A neutron scattering study of strong-symmetric hydrogen bonds in potassium and cesium hydrogen bistrifluoroacetates: Determination of the crystal structures and of the single-well potentials for protons
http://aip.metastore.ingenta.com/content/aip/journal/jcp/128/20/10.1063/1.2927353
10.1063/1.2927353
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