AN INTEGRAL-EQUATION THEORY FOR THE STRUCTURE OF WATER AROUND GLOBULAR SOLUTES

An integral equation theory for water around globular solutes is descr ibed that gives the pair distribution function with spatial and orient ational dependence, g(r, Omega). After a decomposition of the position and orientation dependence, an HNC-OZ theory is used for the position -dependent part and a probability function approximation for the orien tation-dependent part. For a model system of water around frozen water clusters, the theory yields results in good agreement with those from Monte Carlo computer simulations for the dipolar hard-sphere plus sti cky potential model for water by Bratko, Plum and Luzar. Extensions to other water models are also described.