Predictions of the properties of water from first principles

被引：362

作者：

Bukowski, Robert ^{[1
]}

Szalewicz, Krzysztof

Groenenboom, Gerrit C.

van der Avoird, Ad

机构：

[1] Univ Delaware, Dept Phys & Astron, Newark, DE 19716 USA

[2] Radboud Univ Nijmegen, Inst Mol & Mat, NL-6525 ED Nijmegen, Netherlands

来源：

SCIENCE | 2007年 / 315卷 / 5816期

关键词：

D O I：

10.1126/science.1136371

中图分类号：

O [数理科学和化学]; P [天文学、地球科学]; Q [生物科学]; N [自然科学总论];

学科分类号：

07 ; 0710 ; 09 ;

摘要：

A force field for water has been developed entirely from first principles, without any fitting to experimental data. It contains both pairwise and many-body interactions. This force field predicts the properties of the water dimer and of liquid water in excellent agreement with experiments, a previously elusive objective. Precise knowledge of the intermolecular interactions in water will facilitate a better understanding of this ubiquitous substance.

引用

页码：1249 / 1252

页数：4

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