Second order of perturbation theory correction to the radial distribution function of a liquid with the interaction potential of hard spheres plus a square-well |
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Authors: | Yu T Pavlyukhin |
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Institution: | (1) Institute of Solid State Chemistry and Mechanochemistry, Siberian Division, Russian Academy of Sciences, Novosibirsk |
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Abstract: | A liquid with the interaction potential of hard spheres plus a square-well is analyzed using the Monte-Carlo technique. Numerical results for the perturbation theory series over a square-well potential are obtained in the form of the Barker and Henderson discrete representation. Approximating expressions for the correction to a liquid radial distribution function in the second order of perturbation theory are presented. The obtained results allow us to define this correction with a root-mean-square deviation of about 0.007. It is shown that the given approach provides a complete calculation in the second order of perturbation theory, and also the determination of the third order correction to the free energy for a liquid interacting with the potential of the Lennard-Jones type. |
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Keywords: | hard sphere liquid thermodynamic perturbation theory Barker and Henderson discrete representation WCA theory of simple liquids |
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