Ab initio study of water: self-consistent determination of electronic structure and liquid state properties

A theory of liquid water is developed by means of the combined ab initio electronic structure theory and the integral equation method of liquids. Effective atomic charges in the liquid water are determined such that the electronic structure and the liquid properties become self-consistent. The temperature dependence of those quantities is calculated to demonstrate the importance of proper account of the mutual dependency between the electronic structure and the liquid state properties. (C) 1997 Published by Elsevier Science B.V.