Intermolecular Forces in Liquids: Comparison of the Analytic Effective Potential with Computer Calculations of the Many-Body Effects
Phys. Rev. A 5, 2223 – Published 1 May, 1972
DOI: https://doi.org/10.1103/PhysRevA.5.2223
Abstract
For liquids, the part of the effective pair potential due mainly to the highly liquid-structure-dependent three-body interactions is calculated. Molecular solvation structures around two interacting molecules are generated on the computer by averaging over various ways of packing the liquid molecules. The results are used to check the analytical expressions which were derived by Sinanoğlu for a solvation-structure-dependent potential for liquids on the basis of various physical approximations. The general features of the structure-dependent analytical potential are found to be reproduced by machine computations on the model. Computer calculations also test a generalization of the three-body potential to include finite cores of sizeable molecules like benzene, C, and similar ordinary solvents.