Garberoglio Giovanni, Harvey Allan H
European Centre for Theoretical Studies in Nuclear Physics and Related Areas (FBK-ECT*) and Trento Institute for Fundamental Physics and Applications (TIFPA-INFN), Trento, I-38123, Italy.
J Res Natl Inst Stand Technol. 2020 Aug 6;125:125022. doi: 10.6028/jres.125.022. eCollection 2020.
We present a method to calculate dielectric and refractivity virial coefficients using the path-integral Monte Carlo formulation of quantum statistical mechanics and validate it by comparing our results with equivalent calculations in the literature and with more traditional quantum calculations based on wavefunctions. We use state-of-the-art pair potentials and polarizabilities to calculate the second dielectric and refractivity virial coefficients of helium (both He and He), neon (both Ne and Ne), and argon. Our calculations extend to temperatures as low as 1 K for helium, 4 K for neon, and 50 K for argon. We estimate the contributions to the uncertainty of the calculated dielectric virial coefficients for helium and argon, finding that the uncertainty of the pair polarizability is by far the greatest contribution. Agreement with the limited experimental data available is generally good, but our results have smaller uncertainties, especially for helium. Our approach can be generalized in a straightforward manner to higher-order coefficients.
我们提出了一种使用量子统计力学的路径积分蒙特卡罗公式来计算介电和折射维里系数的方法，并通过将我们的结果与文献中的等效计算以及基于波函数的更传统量子计算进行比较来验证该方法。我们使用最先进的对势和极化率来计算氦气（He和He）、氖气（Ne和Ne）和氩气的第二介电和折射维里系数。我们的计算范围延伸到氦气低至1K、氖气低至4K以及氩气低至50K的温度。我们估计了对氦气和氩气计算得到的介电维里系数不确定性的贡献，发现对极化率的不确定性是迄今为止最大的贡献。与现有的有限实验数据总体上吻合良好，但我们的结果具有更小的不确定性，尤其是对于氦气。我们的方法可以直接推广到更高阶系数。
