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Collision-induced three-body polarizability of helium

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cris.lastimport.scopus2024-02-12T20:35:58Z
dc.abstract.enWe present the first-principles determination of the three-body polarizability and the third dielectric virial coefficient of helium. Coupled-cluster and full configuration interaction methods were used to perform electronic structure calculations. The mean absolute relative uncertainty of the trace of the polarizability tensor, resulting from the incompleteness of the orbital basis set, was found to be 4.7%. Additional uncertainty due to the approximate treatment of triple and the neglect of higher excitations was estimated at 5.7%. An analytic function was developed to describe the short-range behavior of the polarizability and its asymptotics in all fragmentation channels. We calculated the third dielectric virial coefficient and its uncertainty using the classical and semiclassical Feynman–Hibbs approaches. The results of our calculations were compared with experimental data and with recent Path-Integral Monte Carlo (PIMC) calculations [Garberoglio et al., J. Chem. Phys. 155, 234103 (2021)] employing the so-called superposition approximation of the three-body polarizability. For temperatures above 200 K, we observed a significant discrepancy between the classical results obtained using superposition approximation and the ab initio computed polarizability. For temperatures from 10 K up to 200 K, the differences between PIMC and semiclassical calculations are several times smaller than the uncertainties of our results. Except at low temperatures, our results agree very well with the available experimental data but have much smaller uncertainties. The data reported in this work eliminate the main accuracy bottleneck in the optical pressure standard [Gaiser et al., Ann. Phys. 534, 2200336 (2022)] and facilitate further progress in the field of quantum metrology.
dc.affiliationUniwersytet Warszawski
dc.contributor.authorJeziorski, Bogumił
dc.contributor.authorLesiuk, Michał
dc.contributor.authorPrzybytek, Michał
dc.contributor.authorLang, J.
dc.date.accessioned2024-01-24T19:32:26Z
dc.date.available2024-01-24T19:32:26Z
dc.date.issued2023
dc.description.financeŚrodki finansowe, o których mowa w art. 365 pkt. 2 ustawy
dc.description.number11
dc.description.volume158
dc.identifier.doi10.1063/5.0137879
dc.identifier.issn0021-9606
dc.identifier.urihttps://repozytorium.uw.edu.pl//handle/item/103241
dc.identifier.weblinkhttps://aip.scitation.org/doi/pdf/10.1063/5.0137879
dc.languageeng
dc.pbn.affiliationchemical sciences
dc.relation.ispartofJournal of Chemical Physics
dc.relation.pages114303
dc.rightsClosedAccess
dc.sciencecloudnosend
dc.titleCollision-induced three-body polarizability of helium
dc.typeJournalArticle
dspace.entity.typePublication