Liquid structure at metal oxide-water interface: accuracy of a three-dimensional RISM methodology

We calculated the structure of water in contact with the MgO(100) surface b y using the three-dimensional reference interaction site model (3D-RISM) in tegral equation theory. The spatial distributions of water oxygen and hydro gen over the surface unit cell are calculated and discussed. The water dens ity profiles and the orientations obtained are in good agreement with compu ter simulations for the same model of the interface. The 3D-RISM approach s hows considerable promise as a constituent of a self-consistent description of chemical processes at a metal oxide-water interface. (C) 2000 Elsevier Science B.V. All rights reserved.