Hydrogen-bond network and local structure of liquid water: An atoms-in-molecules perspective.
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.
Lu
Haigang
H
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
Wang
Yuekui
Y
Wu
Yanbo
Y
Yang
Pin
P
Li
Lemin
L
Li
Sidian
S
D004581:Electronics; D006860:Hydrogen Bonding; D016011:Normal Distribution; D011789:Quantum Theory; D012680:Sensitivity and Specificity; D013696:Temperature; D014867:Water / Q000737:chemistry*
D014867:Water