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Updated: Aug 14, 2026

Probing the Structure and Dynamics of Interfacial Water with Scanning Tunneling Microscopy and Spectroscopy
Published on: May 27, 2018
Intermolecular dynamical charge fluctuations in water: a signature of the H-bond network
Manu Sharma1, Raffaele Resta, Roberto Car
1Department of Chemistry, Princeton Institute for the Science and Technology of Materials, Princeton University, New Jersey 08544, USA.
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 approximately 200 cm-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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