Accurate ab initio potential for the krypton dimer and transport properties of the low-density krypton gas

作者：Waldrop Jonathan M^*; Song Bo; Patkowski Konrad; Wang Xiaopo

来源：Journal of Chemical Physics, 2015, 142(20): 204307.

DOI：10.1063/1.4921623

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.

• 出版日期2015-5-28
• 单位西安交通大学