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