Temperature-dependent hydrogen-bond geometry in liquid water |
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Authors: | Modig Kristofer Pfrommer Bernd G Halle Bertil |
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Institution: | Department of Biophysical Chemistry, Lund University, SE-22100 Lund, Sweden. |
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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. |
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