Temperature-Dependent Hydrogen-Bond Geometry in Liquid Water
Abstract
We have determined the hydrogen-bond geometry in liquid water from 0 to 80C 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.
Type
Publication
Physical Review Letters, 15 Feb. 2003, vol. 90 (no. 7):075502
