Electrons and hydrogen-bond connectivity in liquid water.
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 and modes in ice (tau approximately 170 fs). However, two water molecules initially joined by a HB remain effectively bound over many periods regardless of its electronic signature.
Laboratoire de Physique de la Matière Condensée et Nanostructures (LPMCN) and UMR CNRS 5586, Université Claude Bernard Lyon 1, 69622 Villeurbanne, France. marivi@lpmcn.univ-lyon1.fr
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MV
Fernández-Serra
Emilio
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Artacho