Communication: The absolute shielding scales of oxygen and sulfur revisited.
We present an updated semi-experimental absolute shielding scale for the (17)O and (33)S nuclei. These new shielding scales are based on accurate rotational microwave data for the spin-rotation constants of H2(17)O [Puzzarini et al., J. Chem. Phys. 131, 234304 (2009)], C(17)O [Cazzoli et al., Phys. Chem. Chem. Phys. 4, 3575 (2002)], and H2(33)S [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(17)O is 328.4(3) ppm and for C(17)O -59.05(59) ppm. The relativistic correction for the sulfur shielding of H2(33)S amounts to 3.3%, and the new sulfur shielding constant for this molecule is 742.9(4.6) ppm.
Centre for Theoretical and Computational Chemistry, University of Tromsø - The Arctic University of Norway, N-9037 Tromsø, Norway.
Stanislav
S
Komorovsky
Centre for Theoretical and Computational Chemistry, University of Tromsø - The Arctic University of Norway, N-9037 Tromsø, Norway.
Michal
M
Repisky
Centre for Theoretical and Computational Chemistry, University of Tromsø - The Arctic University of Norway, N-9037 Tromsø, Norway.
Elena
E
Malkin
Centre for Theoretical and Computational Chemistry, University of Tromsø - The Arctic University of Norway, N-9037 Tromsø, Norway.
Kenneth
K
Ruud
Institut für Physikalische Chemie, Johannes Gutenberg-Universität Mainz, Duesbergweg 10-14, D-55128 Mainz, Germany.
Jürgen
J
Gauss