Intermolecular Dynamical Charge Fluctuations in Water: A Signature of the H-Bond Network
- 25 October 2005
- journal article
- Published by American Physical Society (APS) in Physical Review Letters
- Vol. 95 (18), 187401
- https://doi.org/10.1103/physrevlett.95.187401
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 , is anisotropic and originates from intermolecular—not intramolecular—charge fluctuations. These fluctuations are a signature of a tetrahedral hydrogen-bonding environment.
Keywords
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