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On electrons and hydrogen-bond connectivity in liquid water

M. V. Fernandez-Serra·Emilio Artacho
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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 thread-like 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 joint by a HB remain effectively bound over many periods regardless of its electronic signature.

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M. V. Fernandez-Serra, Emilio Artacho. 2005-07-14. On electrons and hydrogen-bond connectivity in liquid water. https://doi.org/10.1103/physrevlett.96.016404

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