Numerical Solutions of the Percusndash;Yevick Equation for the Lennardhyphen;Jones (6ndash;12) and Hardhyphen;Sphere Potentials

摘要

Numerical solutions of the Percusndash;Yevick equation for the Lennardhyphen;Jones (6ndash;12) potential are presented largely for high densities and the liquid region in a form particularly useful to workers who have access only to small computers which cannot be used for solving the PY equation. The solutions, given in a form suitable for calculating either the radial distribution functions or direct correlation functions, are deposited with the National Auxiliary Publications Service (Document No. NAPShyphen;00720). A table of densities and temperatures at which the PY solutions are available is given. Energies and pressures, including the compressibility pressure for temperatures below the critical, are also tabulated and comparisons are made with molecular dynamics results. Solutions for the hardhyphen;sphere potential are also presented completing the tables of Throop and Bearman J. Chem. Phys.43,2408 (1965) for large intermolecular separations.