An integral equation study of a simple point charge model of water

Abstract

We present an extensive integral equation study of a simple point charge model of water for a variety of thermodynamic states ranging from the vapor phase to the undercooled liquid. The calculations are carried out in the molecular reference-hypernetted chain approximation and the results are compared with extensive molecular dynamics simulations. Use of a hard sphere fluid as a reference system to provide the input reference bridge function leads to relatively good thermodynamics. However, at low temperatures the computed microscopic structure shows deficiencies that probably stem from the lack of orientational dependence in this bridge function. This is in marked contrast with results previously obtained for systems that, although similarly composed of angular triatomic molecules, do not tend to the tetrahedral coordinations that are characteristic of water.