Temperature-dependent hydrogen-bond geometry in liquid water.
We have determined the hydrogen-bond geometry in liquid water from 0 to 80 degrees C by combining measurements of the proton magnetic shielding tensor with ab initio density functional calculations. The resulting moments of the distributions of hydrogen-bond length and angle are direct measures of thermal disorder in the hydrogen-bond network. These moments, and the distribution functions that can be reconstructed from them, impose quantitative constraints on structural models of liquid water.
Modig
Kristofer
K
Department of Biophysical Chemistry, Lund University, SE-22100 Lund, Sweden.
Pfrommer
Bernd G
BG
Halle
Bertil
B
D006860:Hydrogen Bonding; D013696:Temperature; D014867:Water / Q000737:chemistry*
D014867:Water