DFT-assisted interpretation of the Raman spectra of hydrogen-ordered ice XV.

The vibrational spectra of the condensed phases of water often show broad and strongly overlapping spectral features which can make spectroscopic interpretations and peak assignments difficult. The Raman spectra of hydrogen-ordered H₂O and D₂O ice XV are reported here, and it is shown that the spectra can be fully interpreted in terms of assigning normal modes to the various spectral features by using density functional theory (DFT) calculations. The calculated lattice-vibration spectrum of the experimental antiferroelectric [ABSTRACT FROM AUTHOR]