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Title: Electrons and Hydrogen-Bond Connectivity in Liquid Water

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 ({tau}{approx}170 fs). However, two water molecules initially joined by a HB remain effectively bound over many periods regardless of its electronic signature.

Authors:
 [1];  [2];  [3]
  1. Laboratoire de Physique de la Matiere Condensee et Nanostructures (LPMCN) and UMR CNRS 5586, Universite Claude Bernard Lyon 1, 69622 Villeurbanne (France)
  2. Donostia International Physics Center, Universidad del Pais Vasco, 20080 San Sebastian (Spain)
  3. (United Kingdom)
Publication Date:
OSTI Identifier:
20775023
Resource Type:
Journal Article
Resource Relation:
Journal Name: Physical Review Letters; Journal Volume: 96; Journal Issue: 1; Other Information: DOI: 10.1103/PhysRevLett.96.016404; (c) 2006 The American Physical Society; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; ABSORPTION SPECTRA; CHEMICAL BONDS; ELECTRONIC STRUCTURE; ELECTRONS; HYDROGEN; ICE; MOLECULAR DYNAMICS METHOD; MOLECULES; SIMULATION; WATER; X-RAY SPECTRA

Citation Formats

Fernandez-Serra, M.V., Artacho, Emilio, and Department of Earth Sciences, University of Cambridge, Downing Street, Cambridge CB2 3EQ. Electrons and Hydrogen-Bond Connectivity in Liquid Water. United States: N. p., 2006. Web. doi:10.1103/PhysRevLett.96.016404.
Fernandez-Serra, M.V., Artacho, Emilio, & Department of Earth Sciences, University of Cambridge, Downing Street, Cambridge CB2 3EQ. Electrons and Hydrogen-Bond Connectivity in Liquid Water. United States. doi:10.1103/PhysRevLett.96.016404.
Fernandez-Serra, M.V., Artacho, Emilio, and Department of Earth Sciences, University of Cambridge, Downing Street, Cambridge CB2 3EQ. Fri . "Electrons and Hydrogen-Bond Connectivity in Liquid Water". United States. doi:10.1103/PhysRevLett.96.016404.
@article{osti_20775023,
title = {Electrons and Hydrogen-Bond Connectivity in Liquid Water},
author = {Fernandez-Serra, M.V. and Artacho, Emilio and Department of Earth Sciences, University of Cambridge, Downing Street, Cambridge CB2 3EQ},
abstractNote = {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 ({tau}{approx}170 fs). However, two water molecules initially joined by a HB remain effectively bound over many periods regardless of its electronic signature.},
doi = {10.1103/PhysRevLett.96.016404},
journal = {Physical Review Letters},
number = 1,
volume = 96,
place = {United States},
year = {Fri Jan 13 00:00:00 EST 2006},
month = {Fri Jan 13 00:00:00 EST 2006}
}