Intermolecular dynamical charge fluctuations in water: A signature of the H-bond network

Manu Sharma, Raffaele Resta, Roberto Car

Research output: Contribution to journalArticlepeer-review

110 Scopus citations

Abstract

We report a simulation of deuterated water using a Car-Parrinello approach based on maximally localized Wannier functions. This provides local information on the dynamics of the hydrogen-bond network and on the origin of the low-frequency infrared activity. The oscillator strength of the translational modes, peaked around ∼200cm-1, is anisotropic and originates from intermolecular-not intramolecular-charge fluctuations. These fluctuations are a signature of a tetrahedral hydrogen-bonding environment.

Original languageEnglish (US)
Article number187401
JournalPhysical review letters
Volume95
Issue number18
DOIs
StatePublished - Oct 28 2005

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)

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