Infrared and Raman line shapes for ice Ih. II. H2O and D2O.

  title={Infrared and Raman line shapes for ice Ih. II. H2O and D2O.},
  author={F. Li and J. L. Skinner},
  journal={The Journal of chemical physics},
  volume={133 24},
  • F. Li, J. L. Skinner
  • Published 2010
  • Chemistry, Medicine
  • The Journal of chemical physics
  • We present a theoretical study of infrared and Raman line shapes of polycrystalline and single crystal ice Ih, for both water and heavy water, at 1, 125, and 245 K. Our calculations involve a mixed quantum/classical approach, a new water simulation model with explicit three-body interactions, transition frequency and dipole maps, and intramolecular and intermolecular vibrational coupling maps. Our theoretical spectra are in reasonable agreement with experimental spectra (available only near the… CONTINUE READING
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