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Accurate virial coefficients of gaseous krypton from state-of-the-art ab initio potential and polarizability of the krypton dimer


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dc.contributorKonrad Patkowski; kjp0013@auburn.eduen_US
dc.creatorSong, Bo
dc.creatorWaldrop, Jonathan M.
dc.creatorWang, Xiaopo
dc.creatorPatkowski, Konrad
dc.date.accessioned2020-06-25T12:08:38Z
dc.date.available2020-06-25T12:08:38Z
dc.date.created2018
dc.identifier10.1063/1.5006970en_US
dc.identifier.urihttps://aip-scitation-org.spot.lib.auburn.edu/doi/full/10.1063/1.5006970en_US
dc.identifier.urihttp://hdl.handle.net/11200/49897
dc.description.abstractWe have developed a new krypton-krypton interaction-induced isotropic dipole polarizability curve based on high-level ab initio methods. The determination was carried out using the coupled-cluster singles and doubles plus perturbative triples method with very large basis sets up to augmented correlation-consistent sextuple zeta as well as the corrections for core-core and core-valence correlation and relativistic effects. The analytical function of polarizability and our recently constructed reference interatomic potential [J. M. Waldrop et al., J. Chem. Phys. 142, 204307 (2015)] were used to predict the thermophysical and electromagnetic properties of krypton gas. The second pressure, acoustic, and dielectric virial coefficients were computed for the temperature range of 116 K-5000 K using classical statistical mechanics supplemented with high-order quantum corrections. The virial coefficients calculated were compared with the generally less precise available experimental data as well as with values computed from other potentials in the literature {in particular, the recent highly accurate potential of Jager et al. [J. Chem. Phys. 144, 114304 (2016)]}. The detailed examination in this work suggests that the present theoretical prediction can be applied as reference values in disciplines involving thermophysical and electromagnetic properties of krypton gas. Published by AIP Publishing.en_US
dc.formatPDFen_US
dc.relation.ispartofJournal of Chemical Physicsen_US
dc.relation.ispartofseries0021-9606en_US
dc.rights© 2018. This manuscript version is made available under the CC-BY-NC-ND 4.0 license http://creativecommons.org/licenses/by-nc-nd/4.0/en_US
dc.subjectatom pairen_US
dc.subjectconsistent basis-setsen_US
dc.subjectcorrelated molecular calculationsen_US
dc.subjectdensityen_US
dc.subjectelectronen_US
dc.subjectenergy curveen_US
dc.subjectgasen_US
dc.subjectgaussian-basis setsen_US
dc.subjectheliumen_US
dc.subjectthermophysical propertiesen_US
dc.titleAccurate virial coefficients of gaseous krypton from state-of-the-art ab initio potential and polarizability of the krypton dimeren_US
dc.typeCollectionen_US
dc.type.genreJournal Article, Academic Journalen_US
dc.citation.volume148en_US
dc.citation.issue2en_US
dc.citation.spage24306en_US
dc.description.statusPublisheden_US
dc.description.peerreviewYesen_US
dc.creator.orcidhttps://orcid.org/0000-0002-4468-207Xen_US

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