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, Cɛ, for both 4He and 3He 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 Cɛ 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 Cɛ. Our results compare reasonably well with the limited experimental data. The first-principles values of Cϵ 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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Path-integral calculation of the third dielectric virial coefficient of helium based on ab initio three-body polarizability and dipole surfaces
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14 October 2024
Research Article|
October 10 2024
Path-integral calculation of the third dielectric virial coefficient of helium based on ab initio three-body polarizability and dipole surfaces
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Giovanni Garberoglio
;
Giovanni Garberoglio
a)
(Conceptualization, Investigation, Methodology, Software, Writing – original draft, Writing – review & editing)
1
European Centre for Theoretical Studies in Nuclear Physics and Related Areas (FBK-ECT*)
, Trento I-38123, Italy
2
Trento Institute for Fundamental Physics and Applications (INFN-TIFPA)
, via Sommarive 14, 38123 Trento, Italy
a)Author to whom correspondence should be addressed: [email protected]
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Allan H. Harvey
;
Allan H. Harvey
b)
(Conceptualization, Methodology, Writing – original draft, Writing – review & editing)
3
Applied Chemicals and Materials Division, National Institute of Standards and Technology
, Boulder, Colorado 80305, USA
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Jakub Lang
;
Jakub Lang
c)
(Conceptualization, Methodology, Software, Writing – original draft, Writing – review & editing)
4
Faculty of Chemistry, University of Warsaw
, Pasteura 1, 02-093 Warsaw, Poland
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Michał Przybytek
;
Michał Przybytek
d)
(Methodology, Software, Supervision)
4
Faculty of Chemistry, University of Warsaw
, Pasteura 1, 02-093 Warsaw, Poland
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Michał Lesiuk
;
Michał Lesiuk
e)
(Conceptualization, Methodology, Software, Supervision, Writing – original draft, Writing – review & editing)
4
Faculty of Chemistry, University of Warsaw
, Pasteura 1, 02-093 Warsaw, Poland
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Bogumił Jeziorski
Bogumił Jeziorski
f)
(Conceptualization, Methodology)
4
Faculty of Chemistry, University of Warsaw
, Pasteura 1, 02-093 Warsaw, Poland
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Giovanni Garberoglio
1,2,a)
Allan H. Harvey
3,b)
Jakub Lang
4,c)
Michał Przybytek
4,d)
Michał Lesiuk
4,e)
Bogumił Jeziorski
4,f)
1
European Centre for Theoretical Studies in Nuclear Physics and Related Areas (FBK-ECT*)
, Trento I-38123, Italy
2
Trento Institute for Fundamental Physics and Applications (INFN-TIFPA)
, via Sommarive 14, 38123 Trento, Italy
3
Applied Chemicals and Materials Division, National Institute of Standards and Technology
, Boulder, Colorado 80305, USA
4
Faculty of Chemistry, University of Warsaw
, Pasteura 1, 02-093 Warsaw, Poland
a)Author to whom correspondence should be addressed: [email protected]
b)
Electronic mail: [email protected]
c)
Electronic mail: [email protected]
d)
Electronic mail: [email protected]
e)
Electronic mail: [email protected]
f)
Deceased.
J. Chem. Phys. 161, 144111 (2024)
Article history
Received:
August 08 2024
Accepted:
September 23 2024
Citation
Giovanni Garberoglio, Allan H. Harvey, Jakub Lang, Michał Przybytek, Michał Lesiuk, Bogumił Jeziorski; Path-integral calculation of the third dielectric virial coefficient of helium based on ab initio three-body polarizability and dipole surfaces. J. Chem. Phys. 14 October 2024; 161 (14): 144111. https://doi.org/10.1063/5.0232505
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