Path-integral calculation of the third dielectric virial coefficient of noble gases

被引:8
作者
Garberoglio, Giovanni [1 ,2 ]
Harvey, Allan H. [3 ]
Jeziorski, Bogumil [4 ]
机构
[1] European Ctr Theoret Studies Nucl Phys & Related, I-38123 Trento, Italy
[2] Trento Inst Fundamental Phys & Applict, I-38123 Trento, Italy
[3] NIST, Appl Chem & Mat Div, Boulder, CO 80305 USA
[4] Univ Warsaw, Fac Chem, Pasteura 1, PL-02093 Warsaw, Poland
基金
欧盟地平线“2020”;
关键词
LONG-RANGE; 1ST-PRINCIPLES CALCULATION; DIPOLE-MOMENT; CONSTANT; POLARIZABILITY; THERMOMETRY; DENSITY; ARGON; ATOMS; C2H4;
D O I
10.1063/5.0077684
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
We present a rigorous framework for fully quantum calculation of the third dielectric virial coefficient C-e(T) of noble gases, including exchange effects. The quantum effects are taken into account with the path-integral Monte Carlo method. Calculations employing state-of-the-art pair and three-body potentials and pair polarizabilities yield results generally consistent with the few scattered experimental data available for helium, neon, and argon, but rigorous calculations with well-described uncertainties will require the development of surfaces for the three-body nonadditive polarizability and the three-body dipole moment. The framework, developed here for the first time, will enable new approaches to primary temperature and pressure metrology based on first-principles calculations of gas properties.
引用
收藏
页数:12
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