基于第一性原理对水的性质进行预测。

Predictions of the properties of water from first principles.

作者信息

Bukowski Robert, Szalewicz Krzysztof, Groenenboom Gerrit C, van der Avoird Ad

机构信息

Department of Physics and Astronomy, University of Delaware, Newark, DE 19716, USA.

出版信息

Science. 2007 Mar 2;315(5816):1249-52. doi: 10.1126/science.1136371.

DOI:10.1126/science.1136371

PMID:17332406

Abstract

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.

摘要

一种用于水的力场已完全从第一原理出发开发出来，没有对任何实验数据进行拟合。它包含成对相互作用和多体相互作用。该力场预测的水二聚体和液态水的性质与实验结果极为吻合，这是一个此前难以实现的目标。对水中分子间相互作用的精确了解将有助于更好地理解这种普遍存在的物质。