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

@article{Pirani2008BeyondTL,
  title={Beyond the Lennard-Jones model: a simple and accurate potential function probed by high resolution scattering data useful for molecular dynamics simulations.},
  author={Fernando Pirani and Simona Brizi and Luiz Fernando Roncaratti and Piergiorgio Casavecchia and David Cappelletti and Franco Vecchiocattivi},
  journal={Physical chemistry chemical physics : PCCP},
  year={2008},
  volume={10 36},
  pages={
          5489-503
        }
}
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… CONTINUE READING

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