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Long-range contribution to inverse-distance power and Morse energy and pressure terms of a molecular liquid, tested on benzene

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Abstract

Analytical expressions were derived to estimate the contribution to the intermolecular energy and pressure from pairs of rigid molecules farther than a cutoff distance; inverse power terms (like in the Lennard-Jones potential) and exponential terms (like in the Morse potential) were considered. The Lennard-Jones case was tested on liquid benzene at room temperature in the Gibbs ensemble using the cavity-biased technique. The density produced by simulations using the derived cutoff correction was found to be independent of the cutoff used.

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Authors and Affiliations

  1. Department of Physiology and Biophysics, Mount Sinai School of Medicine, CUNY, 10029, New York, NY, USA

    Mihaly Mezei

  2. Department of Mathematics and Computer Science, Manhattan College, 10471, Riverdale, NY, USA

    Katalin Bencsáth

Authors
  1. Mihaly Mezei
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  2. Katalin Bencsáth
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Mezei, M., Bencsáth, K. Long-range contribution to inverse-distance power and Morse energy and pressure terms of a molecular liquid, tested on benzene. J Math Chem 16, 61–71 (1994). https://doi.org/10.1007/BF01169196

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  • DOI: https://doi.org/10.1007/BF01169196

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