On 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 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.

4 pages, 4 figures

References in corpus (4)

• The SIESTA method for ab initio order-N materials simulation
• Efficient index handling of multidimensional periodic boundary conditions
• Systematic generation of finite-range atomic basis sets for linear-scaling calculations
• Network equilibration and first-principles liquid water

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