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dc.contributor.authorKomorovsky, Stanislav
dc.contributor.authorRepisky, Michal
dc.contributor.authorMalkin, Elena
dc.contributor.authorRuud, Kenneth
dc.contributor.authorGauss, Jürgen
dc.date.accessioned2016-03-08T14:45:25Z
dc.date.available2016-03-08T14:45:25Z
dc.date.issued2015-03-04
dc.description.abstractWe present an updated semi-experimental absolute shielding scale for the 17O and 33S nuclei. These new shielding scales are based on accurate rotational microwave data for the spin–rotation constants of H2 17O [Puzzarini et al., J. Chem. Phys. 131, 234304 (2009)], C17O [Cazzoli et al., Phys. Chem. Chem. Phys. 4, 3575 (2002)], and H2 33S [Helgaker et al., J. Chem. Phys. 139, 244308 (2013)] corrected both for vibrational and temperature effects estimated at the CCSD(T) level of theory as well as for the relativistic corrections to the relation between the spin–rotation constant and the absolute shielding constant. Our best estimate for the oxygen shielding constants of H2 17O is 328.4(3) ppm and for C17O −59.05(59) ppm. The relativistic correction for the sulfur shielding of H2 33S amounts to 3.3%, and the new sulfur shielding constant for this molecule is 742.9(4.6) ppm.en_US
dc.descriptionCopyright 2015 AIP Publishing. This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. The following article appeared in Journal of Chemical Physics 2015, 142 and may be found at <a href=http://dx.doi.org/10.1063/1.4913634>http://dx.doi.org/10.1063/1.4913634</a>en_US
dc.identifier.citationJournal of Chemical Physics 2015, 142(091102)en_US
dc.identifier.cristinIDFRIDAID 1257043
dc.identifier.doi10.1063/1.4913634
dc.identifier.issn1089-7690
dc.identifier.urihttps://hdl.handle.net/10037/8782
dc.identifier.urnURN:NBN:no-uit_munin_8321
dc.language.isoengen_US
dc.publisherAmerican Institute of Physicsen_US
dc.relation.projectIDNorges forskningsråd: 214095en_US
dc.relation.projectIDNorges forskningsråd: 179568en_US
dc.relation.projectIDNorges forskningsråd: 191251en_US
dc.relation.projectIDNotur/NorStore: nn4654ken_US
dc.rights.accessRightsopenAccess
dc.subjectVDP::Matematikk og Naturvitenskap: 400::Kjemi: 440en_US
dc.subjectVDP::Mathematics and natural science: 400::Chemistry: 440en_US
dc.titleCommunication: The absolute shielding scales of oxygen and sulfur revisiteden_US
dc.typeJournal articleen_US
dc.typeTidsskriftartikkelen_US
dc.typePeer revieweden_US


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