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dc.contributor.authorJaszuński, Michał
dc.contributor.authorAntušek, Andrej
dc.contributor.authorDemissie, Taye Beyene
dc.contributor.authorKomorovsky, Stanislav
dc.contributor.authorRepisky, Michal
dc.contributor.authorRuud, Kenneth
dc.date.accessioned2017-03-17T12:17:56Z
dc.date.available2017-03-17T12:17:56Z
dc.date.issued2016-12-28
dc.description.abstractWe report the Nuclear Magnetic Resonance (NMR) spin–spin coupling constants for diatomic alkali halides MX, where M = Li, Na, K, Rb, or Cs and X = F, Cl, Br, or I. The coupling constants are determined by supplementing the non-relativistic coupled-cluster singles-and-doubles (CCSD) values with relativistic corrections evaluated at the four-component density-functional theory (DFT) level. These corrections are calculated as the differences between relativistic and non-relativistic values determined using the PBE0 functional with 50% exact-exchange admixture. The total coupling constants obtained in this approach are in much better agreement with experiment than the standard relativistic DFT values with 25% exact-exchange, and are also noticeably better than the relativistic PBE0 results obtained with 50% exact-exchange. Further improvement is achieved by adding rovibrational corrections, estimated using literature data.en_US
dc.descriptionSource: <a href=http://dx.doi.org/10.1063/1.4972892>doi: 10.1063/1.4972892</a>en_US
dc.identifier.citationJaszuński, M. et al. Indirect NMR spin-spin coupling constants in diatomic alkali halides. The Journal of Chemical Physics 145, 244308 (2016); doi: 10.1063/1.4972892en_US
dc.identifier.cristinIDFRIDAID 1447455
dc.identifier.doi10.1063/1.4972892
dc.identifier.issn0021-9606
dc.identifier.issn1089-7690
dc.identifier.urihttps://hdl.handle.net/10037/10763
dc.language.isoengen_US
dc.publisherAIP Publishingen_US
dc.relation.journalJournal of Chemical Physics
dc.relation.projectIDNotur/NorStore: NN4654Ken_US
dc.relation.projectIDinfo:eu-repo/grantAgreement/RCN/SFF/179568/Norway/Senter for teoretisk og beregningsbasert kjemi/CTCCen_US
dc.relation.projectIDinfo:eu-repo/grantAgreement/RCN/FRINATEK/214095/Norway/Relativistic two- and four-component density functional theory with periodic boundary conditionsen_US
dc.relation.projectIDinfo:eu-repo/grantAgreement/RCN/FRINAT/177558/Norway/Vibronic contributions to higher-order molecular propertiesen_US
dc.rights.accessRightsopenAccessen_US
dc.subjectVDP::Matematikk og Naturvitenskap: 400::Kjemi: 440en_US
dc.subjectVDP::Mathematics and natural science: 400::Chemistry: 440en_US
dc.titleIndirect NMR spin-spin coupling constants in diatomic alkali halidesen_US
dc.typeJournal articleen_US
dc.typeTidsskriftartikkelen_US
dc.typePeer revieweden_US


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