Hydrogen-bond network and local structure of liquid water: An atoms-in-molecules perspective.
J Chem Phys
; 129(12): 124512, 2008 Sep 28.
Article
en En
| MEDLINE
| ID: mdl-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.
Texto completo:
1
Banco de datos:
MEDLINE
Asunto principal:
Agua
Tipo de estudio:
Diagnostic_studies
Idioma:
En
Revista:
J Chem Phys
Año:
2008
Tipo del documento:
Article
País de afiliación:
China