Three-Body Nonadditive Potential for Argon with Estimated Uncertainties and Third Virial Coefficient

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• 作者：Wojciech Cencek ; Giovanni Garberoglio ; Allan H. Harvey ; Mark O. McLinden ; Krzysztof Szalewicz
• 刊名：The Journal of Physical Chemistry A
• 出版年：2013
• 出版时间：August 15, 2013
• 年：2013
• 卷：117
• 期：32
• 页码：7542-7552
• 全文大小：414K
• 年卷期：v.117,no.32(August 15, 2013)
• ISSN：1520-5215

文摘

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 energy was estimated at each geometry. The analytic function fitted to the energies is currently the most accurate three-body argon potential. Values of the third virial coefficient C(T) with full account of quantum effects were computed from 80 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 of the three-body potential derived in the present 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.