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Vibrational spectra of light and heavy water with application to neutron cross section calculations
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10.1063/1.4812828
/content/aip/journal/jcp/139/2/10.1063/1.4812828
http://aip.metastore.ingenta.com/content/aip/journal/jcp/139/2/10.1063/1.4812828

Figures

Image of FIG. 1.
FIG. 1.

Intramolecular vibrational spectra for light water. Arrows point at normal mode energies obtained by Lappi using FTIR-ATR.

Image of FIG. 2.
FIG. 2.

Intramolecular vibrational spectra for heavy water. Arrows point at normal mode energies obtained by Lappi using FTIR-ATR.

Image of FIG. 3.
FIG. 3.

Calculated low energy frequency spectrum for light water compared with measurements by inelastic neutron scattering.

Image of FIG. 4.
FIG. 4.

Calculated low energy frequency spectrum for heavy water compared with measurements by inelastic neutron scattering.

Image of FIG. 5.
FIG. 5.

Double differential scattering cross section for heavy water, = 101 meV, θ = 60°.

Image of FIG. 6.
FIG. 6.

Double differential scattering cross section for light water, = 154 meV, θ = 14°.

Image of FIG. 7.
FIG. 7.

Quasi-elastic scattering half-width for light water for = 3.15 meV measured by Teixeira (curve a). Curves b and c are the quasi-elastic HWHM computed from TIP4P/2005f and SPC-MPG spectra, respectively, which coincide with . Curves d and e are the HWHM computed from ENDF/B VII and ENDF/B VI. Curve f is the HWHM computed from the Fourier transform of (, ). The calculations were performed at the experimental temperature, 293 K.

Image of FIG. 8.
FIG. 8.

Quasi-elastic scattering half-width for heavy water for = 5 meV measured by Von Blanckenhagen (curve a). Curves b and c are the calculations computed with and the Sköld approximation, which introduces a structure correction to the diffusion results (curves d and e). Curve f is the halfwidth computed as the Fourier transform of (, ), and g is the halfwidth computed as the Fourier transform of (, ), including Sköld corrections. Curve h is the HWHM computed with the ENDF/B VII library. The calculations were performed at the experimental temperature, 296 K.

Tables

Generic image for table
Table I.

Parameters for SPC-MPG and TIP4P/2005f models.

Generic image for table
Table II.

Self-diffusion coefficients for light and heavy water at 300 K (/10m s).

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/content/aip/journal/jcp/139/2/10.1063/1.4812828
2013-07-11
2014-04-19
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Vibrational spectra of light and heavy water with application to neutron cross section calculations
http://aip.metastore.ingenta.com/content/aip/journal/jcp/139/2/10.1063/1.4812828
10.1063/1.4812828
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