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.
All Science Journal Classification (ASJC) codes
- Physics and Astronomy(all)