title: Spin-rotation and NMR shielding constants in HCl.
abstract: The spin-rotation and nuclear magnetic shielding constants are analysed for both nuclei in the HCl molecule. Nonrelativistic ab initio calculations at the CCSD(T) level of approximation show that it is essential to include relativistic effects to obtain spin-rotation constants consistent with accurate experimental data. Our best estimates for the spin-rotation constants of (1)H(35)Cl are CCl = -53.914 kHz and C(H) = 42.672 kHz (for the lowest rovibrational level). For the chlorine shielding constant, the ab initio value computed including the relativistic corrections, σ(Cl) = 976.202 ppm, provides a new absolute shielding scale; for hydrogen we find σ(H) = 31.403 ppm (both at 300 K). Combining the theoretical results with our new gas-phase NMR experimental data allows us to improve the accuracy of the magnetic dipole moments of both chlorine isotopes. For the hydrogen shielding constant, including relativistic effects yields better agreement between experimental and computed values.
authors.affiliation: Institute of Organic Chemistry, Polish Academy of Sciences, 01-224 Warszawa, Kasprzaka 44, Poland.
authors.forename: Michał
authors.initials: M
authors.lastname: Jaszuński
authors.affiliation: Centre for Theoretical and Computational Chemistry, University of Tromso̸-The Arctic University of Norway, N-9037 Tromso̸, Norway.
authors.forename: Michal
authors.initials: M
authors.lastname: Repisky
authors.affiliation: Centre for Theoretical and Computational Chemistry, University of Tromso̸-The Arctic University of Norway, N-9037 Tromso̸, Norway.
authors.forename: Taye B
authors.initials: TB
authors.lastname: Demissie
authors.affiliation: Centre for Theoretical and Computational Chemistry, University of Tromso̸-The Arctic University of Norway, N-9037 Tromso̸, Norway.
authors.forename: Stanislav
authors.initials: S
authors.lastname: Komorovsky
authors.affiliation: Centre for Theoretical and Computational Chemistry, University of Tromso̸-The Arctic University of Norway, N-9037 Tromso̸, Norway.
authors.forename: Elena
authors.initials: E
authors.lastname: Malkin
authors.affiliation: Centre for Theoretical and Computational Chemistry, University of Tromso̸-The Arctic University of Norway, N-9037 Tromso̸, Norway.
authors.forename: Kenneth
authors.initials: K
authors.lastname: Ruud
authors.affiliation: Laboratory of NMR Spectroscopy, Department of Chemistry, University of Warsaw, Pasteura 1, 02-093 Warsaw, Poland.
authors.forename: Piotr
authors.initials: P
authors.lastname: Garbacz
authors.affiliation: Laboratory of NMR Spectroscopy, Department of Chemistry, University of Warsaw, Pasteura 1, 02-093 Warsaw, Poland.
authors.forename: Karol
authors.initials: K
authors.lastname: Jackowski
authors.affiliation: Laboratory of NMR Spectroscopy, Department of Chemistry, University of Warsaw, Pasteura 1, 02-093 Warsaw, Poland.
authors.forename: Włodzimierz
authors.initials: W
authors.lastname: Makulski