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.
http://prl.aps.org/abstract/PRL/v95/i18/e187401
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11368/1700207
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