Temperature-dependent hydrogen-bond geometry in liquid water

被引：170

作者：

Modig, K ^{[1
]}

Pfrommer, BG

Halle, B

机构：

[1] Lund Univ, Dept Biophys Chem, SE-22100 Lund, Sweden

[2] Univ Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA

来源：

PHYSICAL REVIEW LETTERS | 2003年 / 90卷 / 07期

基金：

美国国家科学基金会;

关键词：

D O I：

10.1103/PhysRevLett.90.075502

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

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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页数：4

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