title: Indirect NMR spin-spin coupling constants in diatomic alkali halides.
abstract: We 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.
authors.affiliation: Institute of Organic Chemistry, Polish Academy of Sciences, Kasprzaka 44, 01224 Warszawa, Poland.
authors.forename: Michał
authors.initials: M
authors.lastname: Jaszuński
authors.affiliation: ATRI, Faculty of Materials Science and Technology in Trnava, Slovak University of Technology in Bratislava, Paulinska 16, 917 24 Trnava, Slovak Republic.
authors.forename: Andrej
authors.initials: A
authors.lastname: Antušek
authors.affiliation: Department of Chemistry, Centre for Theoretical and Computational Chemistry, UiT The Arctic University of Norway, N-9037 Tromsø, Norway.
authors.forename: Taye B
authors.initials: TB
authors.lastname: Demissie
authors.affiliation: Department of Chemistry, Centre for Theoretical and Computational Chemistry, UiT The Arctic University of Norway, N-9037 Tromsø, Norway.
authors.forename: Stanislav
authors.initials: S
authors.lastname: Komorovsky
authors.affiliation: Department of Chemistry, Centre for Theoretical and Computational Chemistry, UiT The Arctic University of Norway, N-9037 Tromsø, Norway.
authors.forename: Michal
authors.initials: M
authors.lastname: Repisky
authors.affiliation: Department of Chemistry, Centre for Theoretical and Computational Chemistry, UiT The Arctic University of Norway, N-9037 Tromsø, Norway.
authors.forename: Kenneth
authors.initials: K
authors.lastname: Ruud