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Abstract
A method recently developed by Gillan for solving the Ornstein-Zernike equation is extended to the RISM equation as generalized for the 12-6 potential. Solutions are obtained for homonuclear diatomics of three different elongations as well as for a four site tetrahedral model. The method is compared with the traditional iterative procedure and found to be more stable and substantially more efficient.
Site-site correlation functions obtained from the RISM equation are in qualitative agreement with computer simulation results. Values of the internal energy and mean square force calculated from the RISM correlation functions are in good agreement with computer simulation results.