title: Temperature-dependent hydrogen-bond geometry in liquid water.
abstract: 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.
authors.affiliation: Department of Biophysical Chemistry, Lund University, SE-22100 Lund, Sweden.
authors.forename: Kristofer
authors.initials: K
authors.lastname: Modig
authors.forename: Bernd G
authors.initials: BG
authors.lastname: Pfrommer
authors.forename: Bertil
authors.initials: B
authors.lastname: Halle
mesh_terms: D006860:Hydrogen Bonding; D013696:Temperature; D014867:Water / Q000737:chemistry*
chemical_list: D014867:Water