Role of dipolar correlations in the infrared spectra of water and ice

Wei Chen, Manu Sharma, Raffaele Resta, Giulia Galli, Roberto Car

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67 Scopus citations


We report simulated infrared (IR) spectra of deuterated water and ice using Car-Parrinello molecular dynamics with maximally localized Wannier functions. Experimental features are accurately reproduced within the harmonic approximation. By decomposing the line shapes in terms of intramolecular and intermolecular dipole correlation functions, we find that short-range intermolecular dynamic charge fluctuations associated to hydrogen bonds are prominent over the entire spectral range. Our analysis reveals the origin of several spectral features and identifies network bending modes in the far IR range.

Original languageEnglish (US)
Article number245114
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number24
StatePublished - Jun 13 2008

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics


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