title: Hydrogen-bond network and local structure of liquid water: An atoms-in-molecules perspective.
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.
authors.affiliation: Key Laboratory of Chemical Biology and Molecular Engineering of the Education Ministry, Institute of Molecular Science, Shanxi University, Taiyuan, Shanxi 030006, China. luhg@sxu.edu.cn
authors.forename: Haigang
authors.initials: H
authors.lastname: Lu
authors.forename: Yuekui
authors.initials: Y
authors.lastname: Wang
authors.forename: Yanbo
authors.initials: Y
authors.lastname: Wu
authors.forename: Pin
authors.initials: P
authors.lastname: Yang
authors.forename: Lemin
authors.initials: L
authors.lastname: Li
authors.forename: Sidian
authors.initials: S
authors.lastname: Li
mesh_terms: D004581:Electronics; D006860:Hydrogen Bonding; D016011:Normal Distribution; D011789:Quantum Theory; D012680:Sensitivity and Specificity; D013696:Temperature; D014867:Water / Q000737:chemistry*
chemical_list: D014867:Water