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  • Title: Hydrogen-bond network and local structure of liquid water: An atoms-in-molecules perspective.
    Author: Lu H, Wang Y, Wu Y, Yang P, Li L, Li S.
    Journal: J Chem Phys; 2008 Sep 28; 129(12):124512. PubMed ID: 19045041.
    Abstract:
    The nearly linear relationship between hydrogen-bond strength at the CCSD(T)/Aug-cc-pVTZ level and the electron density at the bond critical point in the atoms-in-molecules theory provides a practical means of calculating the hydrogen-bond strength in liquid water. A statistical analysis of the hydrogen-bonds obtained from Car-Parrinello molecular dynamics simulations shows that the strengths of hydrogen bonds in liquid water conform to a Gaussian distribution. Considering supercooled (250 K) water to have a fully coordinated (icelike) local tetrahedral configuration, we show that the local structure of liquid water is partly distorted tetrahedral in normal liquid water and even in superheated water.
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