Three-body nonadditive potential for argon with estimated uncertainties and third virial coefficient

Published

May 8, 2013

Author(s)

Allan H. Harvey, Mark O. McLinden, Wojciech Cencek, Krzysztof Szalewicz, Giovanni Garberoglio

Abstract

The three-body nonadditive interaction energy between argon atoms was calculated at 300 geometries using coupled cluster methods up to single, double, triple, and noniterative quadruple excitations [CCSDT(Q)], and including the core correlation and relativistic effects. The uncertainty of the calculated energies was estimated at each geometry. The analytic potential fitted to the energies is the most accurate current three-body argon potential. Values of the third virial coefficient C(T), corrected for quantum effects, were computed from 15 K to 10000 K by a path-integral Monte Carlo method. The calculation made use of an existing high-quality pair potential [Patkowski, K.; Szalewicz, K. J. Chem. Phys. 2010, 133 , 094304] and the three-body potential derived in this work. Uncertainties in the potential were propagated to estimate uncertainties in C(T). The results were compared with available experimental data, including some values of C(T) newly derived in this work from previously published high-accuracy density measurements. Our results are generally consistent with the available experimental data in the limited range of temperatures where data exist, but at many conditions, especially at higher temperatures, the uncertainties of our calculated values are smaller than the uncertainties of the experimental values.

Citation

Journal of Physical Chemistry A

Volume

117

Pub Type

Journals

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DOI Link

Keywords

argon, intermolecular potential, third virial coefficient

Citation

Harvey, A. , McLinden, M. , Cencek, W. , Szalewicz, K. and Garberoglio, G. (2013), Three-body nonadditive potential for argon with estimated uncertainties and third virial coefficient, Journal of Physical Chemistry A, [online], https://doi.org/10.1021/jp4018579 (Accessed May 17, 2024)