Path-integral calculation of the third dielectric virial coefficient of helium based on ab initio three-body polarizability and dipole surfaces

被引:0
|
作者
Garberoglio, Giovanni [1 ,2 ]
Harvey, Allan H. [3 ]
Lang, Jakub [4 ]
Przybytek, Michal [4 ]
Lesiuk, Michal [4 ]
Jeziorski, Bogumil [4 ]
机构
[1] European Ctr Theoret Studies Nucl Phys & Related A, I-38123 Trento, Italy
[2] Trento Inst Fundamental Phys & Applicat INFN TIFPA, Via Sommar 14, I-38123 Trento, Italy
[3] Natl Inst Stand & Technol, Appl Chem & Mat Div, Boulder, CO 80305 USA
[4] Univ Warsaw, Fac Chem, Pasteura 1, PL-02093 Warsaw, Poland
来源
JOURNAL OF CHEMICAL PHYSICS | 2024年 / 161卷 / 14期
关键词
CORRELATED MOLECULAR CALCULATIONS; GAUSSIAN-BASIS SETS; 1ST-PRINCIPLES CALCULATION; DISPERSION-DIPOLE; HE-4; MOMENT; GASES; MODEL;
D O I
10.1063/5.0232505
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 develop a surface for the electric dipole moment of three interacting helium atoms and use it with state-of-the-art potential and polarizability surfaces to compute the third dielectric virial coefficient, C-epsilon, for both He-4 and He-3 isotopes. Our results agree with previously published data computed using an approximated form for the three-body polarizability and are extended to the low-temperature regime by including exchange effects. In addition, the uncertainty of C-epsilon is rigorously determined for the first time by propagating the uncertainties of the potential and polarizability surfaces; this uncertainty is much larger than the contribution from the dipole-moment surface to C-epsilon. Our results compare reasonably well with the limited experimental data. The first-principles values of C-& varepsilon; computed in this work will enhance the accuracy of primary temperature and pressure metrology based on measurements of the dielectric constant of helium.
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页数:14
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