Molecular Physics

Percus-yevick theory and the chandler-weeks-andersen reference fluid

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Chandler, Weeks and Andersen have recently developed a successful perturbation theory of liquids. In their theory, the radial distribution function of the reference fluid is calculated from that of the hard-sphere fluid. In their published work, the Percus-Yevick theory is used to calculate the hard-sphere radial distribution function. In this paper, the Percus-Yevick theory is used to calculate directly the thermodynamic properties and radial distribution function of the reference fluid. If the Carnahan and Starling averaging procedure is used, the Percus-Yevick thermodynamic properties are excellent. However, the radial distribution function shows the same discrepancies as that of Chandler, Weeks and Andersen. Finally, recent calculations of Chandler, Weeks and Andersen, using the Monte Carlo estimates of the hard- sphere radial distribution function are shown to give good results for the reference fluid distribution function. This indicates that the Percus-Yevick theory, rather than fundamental errors in the Chandler, Weeks and Andersen theory, is responsible for the discrepancies. © 1971 Molecular Physics.


01 Jan 1971


Molecular Physics