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Phys Rev Lett. 2003 Feb 21;90(7):075502. Epub 2003 Feb 19.

Temperature-dependent hydrogen-bond geometry in liquid water.

Author information

1
Department of Biophysical Chemistry, Lund University, SE-22100 Lund, Sweden.

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.

PMID:
12633241
DOI:
10.1103/PhysRevLett.90.075502
[Indexed for MEDLINE]

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