Temperature-dependent hydrogen-bond geometry in liquid water.

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Abstract

We have determined the hydrogen-bond geometry in liquid water from 0 to 80 °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.
Original languageEnglish
Pages (from-to)075502-1-075502-4
JournalPhysical Review Letters
Volume90
Issue number7
DOIs
Publication statusPublished - 2003

Subject classification (UKÄ)

  • Physical Chemistry

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