Publication:
Thermophysical properties of low-density neon gas from highly accurate first-principles calculations and dielectric-constant gas thermometry measurements

cris.virtual.departmentThermodynamik
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cris.virtual.departmentbrowseThermodynamik
cris.virtual.departmentbrowseThermodynamik
cris.virtualsource.department96d8e6e1-6361-46c5-ae2c-a84605aadf12
cris.virtualsource.department#PLACEHOLDER_PARENT_METADATA_VALUE#
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dc.contributor.authorHellmann, Robert
dc.contributor.authorGaiser, Christof
dc.contributor.authorFellmuth, Bernd
dc.contributor.authorVasyltsova, Tatjana
dc.contributor.authorBich, Eckard
dc.date.issued2021-04-28
dc.description.abstractNew interatomic potential energy and interaction-induced polarizability curves for two ground-state neon atoms were developed and used to predict the second density, acoustic, and dielectric virial coefficients and the dilute gas shear viscosity and thermal conductivity of neon at temperatures up to 5000 K. The potential energy curve is based on supermolecular coupled-cluster (CC) calculations at very high levels up to CC with single, double, triple, quadruple, and perturbative pentuple excitations [CCSDTQ(P)]. Scalar and spin-orbit relativistic effects, the diagonal Born-Oppenheimer correction, and retardation of the dispersion interactions were taken into account. The interaction-induced polarizability curve, which in this work is only needed for the calculation of the second dielectric virial coefficient, is based on supermolecular calculations at levels up to CCSDT and includes a correction for scalar relativistic effects. In addition to these first-principles calculations, highly accurate dielectric-constant gas thermometry (DCGT) datasets measured at temperatures from 24.5 to 200 K were analyzed to obtain the difference between the second density and dielectric virial coefficients with previously unattained accuracy. The agreement of the DCGT values with the ones resulting from the first-principles calculations is, despite some small systematic deviations, very satisfactory. Apart from this combination of two virial coefficients, the calculated thermophysical property values of this work are significantly more accurate than any available experimental data.
dc.description.versionNA
dc.identifier.doi10.1063/5.0047999
dc.identifier.issn0021-9606
dc.identifier.issn1089-7690
dc.identifier.pmid33940840
dc.identifier.scopus2-s2.0-85104874388
dc.identifier.urihttps://openhsu.ub.hsu-hh.de/handle/10.24405/14453
dc.language.isoen
dc.relation.journalThe journal of chemical physics : JCP
dc.relation.orgunitThermodynamik
dc.rights.accessRightsmetadata only access
dc.titleThermophysical properties of low-density neon gas from highly accurate first-principles calculations and dielectric-constant gas thermometry measurements
dc.typeResearch article
dspace.entity.typePublication
hsu.peerReviewed
hsu.uniBibliography
oaire.citation.endPage16
oaire.citation.issue16
oaire.citation.startPage1
oaire.citation.volume154
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