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Issue 36, 2008
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Beyond the Lennard-Jones model: a simple and accurate potential function probed by high resolution scattering data useful for molecular dynamics simulations

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Abstract

Scattering data, measured for rare gas–rare gas systems under high angular and energy resolution conditions, have been used to probe the reliability of a recently proposed interaction potential function, which involves only one additional parameter with respect to the venerable Lennard-Jones (LJ) model and is hence called Improved Lennard-Jones (ILJ). The ILJ potential eliminates most of the inadequacies at short- and long-range of the LJ model. Further reliability tests have been performed by comparing calculated vibrational spacings with experimental values and calculated interaction energies at short-range with those obtained from the inversion of gaseous transport properties. The analysis, extended also to systems involving ions, suggests that the ILJ potential model can be used to estimate the behavior of unknown systems and can help to assess the different role of the leading interaction components. Moreover, due to its simple formulation, the physically reliable ILJ model appears to be particularly useful for molecular dynamics simulations of both neutral and ionic systems.

Graphical abstract: Beyond the Lennard-Jones model: a simple and accurate potential function probed by high resolution scattering data useful for molecular dynamics simulations

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Publication details

The article was received on 20 May 2008, accepted on 19 Jun 2008 and first published on 04 Aug 2008


Article type: Perspective
DOI: 10.1039/B808524B
Citation: Phys. Chem. Chem. Phys., 2008,10, 5489-5503

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    Beyond the Lennard-Jones model: a simple and accurate potential function probed by high resolution scattering data useful for molecular dynamics simulations

    F. Pirani, S. Brizi, L. F. Roncaratti, P. Casavecchia, D. Cappelletti and F. Vecchiocattivi, Phys. Chem. Chem. Phys., 2008, 10, 5489
    DOI: 10.1039/B808524B

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