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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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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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Authors and Affiliations

  1. Institute of Solid State Chemistry and Mechanochemistry, Siberian Division, Russian Academy of Sciences, Novosibirsk

    Yu. T. Pavlyukhin

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  1. Yu. T. Pavlyukhin
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Original Russian Text Copyright © 2007 by Yu. T. Pavlyukhin

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Translated from Zhurnal Strukturnoi Khimii, Vol. 48, No. 1, pp. 76–82, January–February, 2007.

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Pavlyukhin, Y.T. 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. J Struct Chem 48, 74–80 (2007). https://doi.org/10.1007/s10947-007-0011-2

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  • DOI: https://doi.org/10.1007/s10947-007-0011-2

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