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

Manu Sharma; Raffaele Resta; Roberto Car

doi:10.1103/PhysRevLett.95.187401

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

Manu Sharma
, Raffaele Resta
, Roberto Car

Research output: Contribution to journal › Article › peer-review

154 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 language	English (US)
Article number	187401
Journal	Physical review letters
Volume	95
Issue number	18
DOIs	https://doi.org/10.1103/PhysRevLett.95.187401
State	Published - Oct 28 2005
Externally published	Yes

All Science Journal Classification (ASJC) codes

General Physics and Astronomy

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10.1103/PhysRevLett.95.187401

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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.",

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AB - 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.

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

Abstract

All Science Journal Classification (ASJC) codes

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