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Far-infrared absorption of water clusters by first-principles molecular dynamics
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10.1063/1.2933248
/content/aip/journal/jcp/128/21/10.1063/1.2933248
http://aip.metastore.ingenta.com/content/aip/journal/jcp/128/21/10.1063/1.2933248

Figures

Image of FIG. 1.
FIG. 1.

Experimental far-IR absorption spectra of ice and liquid water. Data are taken from Bertie et al. for ice (Ref. 23) and Robertson et al. for liquid water (Ref. 24).

Image of FIG. 2.
FIG. 2.

The ground state geometry of the dimer (a), tetramer (b), and hexamer (c). Also shown is a booklike structure (d) observed during the MD simulation of the hexamer at .

Image of FIG. 3.
FIG. 3.

Calculated far-IR absorption spectra per molecule for the dimer. The spectrum obtained by Scribano and Leforestier (Ref. 26) (dotted line) is also shown, for the comparison.

Image of FIG. 4.
FIG. 4.

Calculated far-IR absorption spectra per molecule for the tetramer and the hexamer.

Image of FIG. 5.
FIG. 5.

Calculated contribution due to water dimers to the water vapor at assuming a dimer partial pressure of . The triangles show the experimental water vapor absorption coefficient measured by Burch et al. (Ref. 21).

Tables

Generic image for table
Table I.

Integral over frequency of the far-IR absorption strength per molecule (in units of . Integration up to emphasizes the contribution of translational modes, while integration up to includes both translational and librational motion. Values in brackets refer to calculations using a different approximation for the quantum effects (see text, for details). Values for ice and liquid water are obtained from the experimental data of Bertie et al. (Ref. 23) and Robertson et al. (Ref. 24), respectively.

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/content/aip/journal/jcp/128/21/10.1063/1.2933248
2008-06-03
2014-04-25
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Far-infrared absorption of water clusters by first-principles molecular dynamics
http://aip.metastore.ingenta.com/content/aip/journal/jcp/128/21/10.1063/1.2933248
10.1063/1.2933248
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