Monte Carlo simulations of thermodynamic properties of argon,krypton and xenon in liquid and gas state using new ab initio pair potentials |
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Authors: | ALEXANDR MALIJEVSKÝ ANATOL MALIJEVSKÝ |
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Institution: | Department of Physical Chemistry , Institute of Chemical Technology , 166 28, Prague 6, Czech Republic |
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Abstract: | The internal energies and compressibility factors of argon, krypton and xenon have been simulated using recent state-of-the-art ab initio pair intermolecular potentials and the best semi-empirical pair potentials, and the Axilrod-Teller-Muto three-body term. The results are compared with experimental data for both sub-critical and super-critical temperatures and for densities ranging up to a 2.5 multiple of the critical density. Both the ab initio and semi-empirical results for argon are in very good agreement with the experimental ones. For krypton and xenon, the ab initio results are worse than the semi-empirical results but they are still acceptable. |
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