Electronic signature of the instantaneous asymmetry in the first coordination shell of liquid water

  title={Electronic signature of the instantaneous asymmetry in the first coordination shell of liquid water},
  author={Thomas D. K{\"u}hne and Rustam Z. Khaliullin},
  journal={Nature Communications},
Interpretation of the X-ray spectra of water as evidence for its asymmetric structure has challenged the conventional symmetric nearly tetrahedral model and initiated an intense debate about the order and symmetry of the hydrogen-bond network in water. Here we present new insights into the nature of local interactions in water obtained using a novel energy-decomposition method. Our simulations reveal that although a water molecule forms, on average, two strong donor and two strong acceptor… 

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