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dc.contributor.authorDemissie, Taye Beyene
dc.contributor.authorJaszuński, Michal
dc.contributor.authorKomorovsky, Stanislav
dc.contributor.authorRepisky, Michal
dc.contributor.authorRuud, Kenneth
dc.date.accessioned2016-03-08T16:56:15Z
dc.date.available2016-03-08T16:56:15Z
dc.date.issued2015-10-28
dc.description.abstractWe present nuclear spin–rotation constants, absolute nuclear magnetic resonance (NMR) shielding constants, and shielding spans of all the nuclei in 175LuX and 197AuX (X = 19F, 35Cl, 79Br, 127I), calculated using coupled-cluster singles-and-doubles with a perturbative triples (CCSD(T)) correction theory, four-component relativistic density functional theory (relativistic DFT), and non-relativistic DFT. The total nuclear spin–rotation constants determined by adding the relativistic corrections obtained from DFT calculations to the CCSD(T) values are in general in agreement with available experimental data, indicating that the computational approach followed in this study allows us to predict reliable results for the unknown spin–rotation constants in these molecules. The total NMR absolute shielding constants are determined for all the nuclei following the same approach as that applied for the nuclear spin–rotation constants. In most of the molecules, relativistic effects significantly change the computed shielding constants, demonstrating that straightforward application of the non-relativistic formula relating the electronic contribution to the nuclear spin–rotation constants and the paramagnetic contribution to the shielding constants does not yield correct results. We also analyze the origin of the unusually large absolute shielding constant and its relativistic correction of gold in AuF compared to the other gold monohalides.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, 143 and may be found at <a href=http://dx.doi.org/10.1063/1.4934533>http://dx.doi.org/10.1063/1.4934533</a>en_US
dc.identifier.citationJournal of Chemical Physics 2015, 143(164311)en_US
dc.identifier.cristinIDFRIDAID 1310376
dc.identifier.doi10.1063/1.4934533
dc.identifier.issn1089-7690
dc.identifier.urihttps://hdl.handle.net/10037/8783
dc.identifier.urnURN:NBN:no-uit_munin_8322
dc.language.isoengen_US
dc.publisherAmerican Institute of Physicsen_US
dc.relation.projectIDNotur/NorStore: nn4654ken_US
dc.relation.projectIDNorges forskningsråd: 179568en_US
dc.relation.projectIDNorges forskningsråd: 177558en_US
dc.relation.projectIDNorges forskningsråd: 214095en_US
dc.relation.projectIDEU: 279619en_US
dc.rights.accessRightsopenAccess
dc.subjectVDP::Mathematics and natural science: 400::Chemistry: 440en_US
dc.subjectVDP::Matematikk og Naturvitenskap: 400::Kjemi: 440en_US
dc.titleAbsolute NMR shielding scales and nuclear spin–rotation constants in 175LuX and 197AuX (X= 19F, 35Cl, 79Br and 127I)en_US
dc.typeJournal articleen_US
dc.typeTidsskriftartikkelen_US
dc.typePeer revieweden_US


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