期刊
JOURNAL OF CHEMICAL PHYSICS
卷 142, 期 20, 页码 -出版社
AIP Publishing
DOI: 10.1063/1.4921623
关键词
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资金
- National Natural Science Foundation of China [51406154]
- U.S. National Science Foundation CAREER Award [CHE-1351978]
- Division Of Chemistry
- Direct For Mathematical & Physical Scien [1351978] Funding Source: National Science Foundation
A new highly accurate potential energy curve for the krypton dimer was constructed using coupled-cluster calculations up to the singles, doubles, triples, and perturbative quadruples level, including corrections for core-core and core-valence correlation and for relativistic effects. The ab initio data points were fitted to an analytic potential which was used to compute the most important transport properties of the krypton gas. The viscosity, thermal conductivity, self-diffusion coefficient, and thermal diffusion factor were calculated by the kinetic theory at low density and temperatures from 116 to 5000 K. The comparisons with literature experimental data as well as with values from other pair potentials indicate that our new potential is superior to all previous ones. The transport property values computed in this work are recommended as standard values over the complete temperature range. (C) 2015 AIP Publishing LLC.
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