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Thomas F. Whale, Stewart J. Clark, John L. Finney and Christoph G. Salzmann DFT-assisted interpretation of the Raman spectra of hydrogen-ordered ice XV Journal of Raman Spectroscopy 44

Version of Record online: 26 SEP 2012 | DOI: 10.1002/jrs.4170

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The Raman spectra of the recently discovered ice XV are reported, and the spectra are fully interpreted in terms of assigning normal modes to the various spectral features by using DFT calculations. The calculated spectra of the experimental antiferroelectric crystal structure are in good agreement with the experimental Raman spectra whereas the calculated spectrum of a ferroelectric structure, which computational studies have suggested as the crystal structure of ice XV, differs substantially.

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