Electrons and hydrogen-bond connectivity in liquid water.

Fernández-Serra, M. V. and Artacho, E. (2006) Electrons and hydrogen-bond connectivity in liquid water. Physical Review Letters, 96. Art. no. 016404 p 1-4; Open access preprint from www.arXiv.org : cond. DOI https://doi.org/10.1103/PhysRevLett.96.016404

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

Item Type: Article
Uncontrolled Keywords: 2006 AREP IA49 IA50 2006 P
Divisions: 03 - Mineral Sciences
Journal or Publication Title: Physical Review Letters
Volume: 96
Page Range: Art. no. 016404 p 1-4; Open access preprint from www.arXiv.org : cond
Identification Number: https://doi.org/10.1103/PhysRevLett.96.016404
Depositing User: Sarah Humbert
Date Deposited: 16 Feb 2009 13:02
Last Modified: 23 Jul 2013 10:07
URI: http://eprints.esc.cam.ac.uk/id/eprint/290

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