Temperature-dependent hydrogen-bond geometry in liquid water.
نویسندگان
چکیده
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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ورودعنوان ژورنال:
- Physical review letters
دوره 90 7 شماره
صفحات -
تاریخ انتشار 2003