Temperature-dependent hydrogen-bond geometry in liquid water

Phys Rev Lett. 2003 Feb 21;90(7):075502. doi: 10.1103/PhysRevLett.90.075502. Epub 2003 Feb 19.


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.

Publication types

  • Research Support, Non-U.S. Gov't
  • Research Support, U.S. Gov't, Non-P.H.S.

MeSH terms

  • Hydrogen Bonding
  • Temperature
  • Water / chemistry*


  • Water