Publication:
Ab initio determination of the polarizability of neon

cris.customurl14450
cris.virtual.departmentThermodynamik
cris.virtual.departmentbrowseThermodynamik
cris.virtual.departmentbrowseThermodynamik
cris.virtual.departmentbrowseThermodynamik
cris.virtualsource.department96d8e6e1-6361-46c5-ae2c-a84605aadf12
dc.contributor.authorHellmann, Robert
dc.date.issued2022-02-01
dc.description.abstractThe static electric-dipole polarizability α of the neon atom was determined with a relative uncertainty of only about 0.003% using state-of-the-art ab initio approaches. The new value, α=2.661067(77)a.u., is almost five times more accurate than the previous ab initio estimate, α=2.66080(36)a.u., by Lesiuk et al. [Phys. Rev. A 102, 052816 (2020)2469-992610.1103/PhysRevA.102.052816]. Similar to their work, we calculated α using ab initio methods up to full configuration interaction and added corrections for finite nuclear mass and size, relativistic, and quantum electrodynamics (QED) effects. The uncertainty reduction of this work was achieved in particular by employing extremely large basis sets, including newly developed ones of 11Z, 12Z, and 13Z quality. Moreover, the finite nuclear mass effects and most of the relativistic contributions were calculated at much higher levels of theory than in the work of Lesiuk et al. However, we adopted their values for the orbit-orbit part of the relativistic correction and for the Bethe logarithm needed to compute the QED correction. The uncertainty of our final value is still an order of magnitude larger than that of the experimental value recently measured by Gaiser and Fellmuth [Phys. Rev. Lett. 120, 123203 (2018)0031-900710.1103/PhysRevLett.120.123203] with an uncertainty of only a few parts per million using dielectric-constant gas thermometry. Yet, our ab initio value agrees with their value, αexp=2.66057(7)a.u., almost within the experimental uncertainty. This could indicate that the higher-order relativistic corrections and QED contributions, which dominate our uncertainty budget, are more accurate than expected considering the uncontrolled approximations involved in their calculation.
dc.description.versionNA
dc.identifier.doi10.1103/PhysRevA.105.022809
dc.identifier.issn2469-9934
dc.identifier.issn2469-9926
dc.identifier.scopus2-s2.0-85125222377
dc.identifier.urihttps://openhsu.ub.hsu-hh.de/handle/10.24405/14450
dc.language.isoen
dc.relation.journalPhysical review. A, Atomic, molecular, and optical physics The American Physical Society.
dc.relation.orgunitThermodynamik
dc.rights.accessRightsmetadata only access
dc.titleAb initio determination of the polarizability of neon
dc.typeResearch article
dspace.entity.typePublication
hsu.peerReviewed
hsu.uniBibliography
oaire.citation.endPage13
oaire.citation.issue2
oaire.citation.startPage1
oaire.citation.volume105
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