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 ∼200 cm-1, is anisotropic and originates from intermolecular—not intramolecular—charge fluctuations. These fluctuations are a signature of a tetrahedral hydrogen-bonding environment.
Intermolecular dynamical charge fluctuations in water: a signature of the H-bond network
RESTA, Raffaele;
2005-01-01
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 ∼200 cm-1, is anisotropic and originates from intermolecular—not intramolecular—charge fluctuations. These fluctuations are a signature of a tetrahedral hydrogen-bonding environment.File in questo prodotto:
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