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Electrons and Hydrogen-Bond Connectivity in Liquid Water

M. V. Fernández-Serra and Emilio Artacho
Phys. Rev. Lett. 96, 016404 – Published 6 January 2006

Abstract

The network connectivity in liquid water is revised in terms of electronic signatures of hydrogen bonds (HBs) instead of geometric criteria, in view of recent x-ray absorption studies. The analysis is based on ab initio molecular-dynamics simulations at ambient conditions. Even if instantaneous threadlike structures are observed in the electronic network, they continuously reshape in oscillations reminiscent of the r and t modes in ice (τ170fs). However, two water molecules initially joined by a HB remain effectively bound over many periods regardless of its electronic signature.

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  • Received 13 July 2005

DOI:https://doi.org/10.1103/PhysRevLett.96.016404

©2006 American Physical Society

Authors & Affiliations

M. V. Fernández-Serra1,* and Emilio Artacho2,3

  • 1Laboratoire de Physique de la Matière Condensée et Nanostructures (LPMCN) and UMR CNRS 5586, Université Claude Bernard Lyon 1, 69622 Villeurbanne, France
  • 2Donostia International Physics Center, Universidad del País Vasco, 20080 San Sebastian, Spain
  • 3Department of Earth Sciences, University of Cambridge, Downing Street, Cambridge CB2 3EQ, United Kingdom

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Issue

Vol. 96, Iss. 1 — 13 January 2006

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