期刊
PHYSICAL REVIEW LETTERS
卷 90, 期 7, 页码 -出版社
AMERICAN PHYSICAL SOC
DOI: 10.1103/PhysRevLett.90.075502
关键词
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We have determined the hydrogen-bond geometry in liquid water from 0 to 80 degreesC 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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