Communication: The absolute shielding scales of oxygen and sulfur revisited

Abstract

We present an updated semi-experimental absolute shielding scale for the 17O and 33S nuclei. These new shielding scales are based on accurate rotational microwave data for the spin-rotation constants of H217O [Puzzarini et al., J. Chem. Phys. 131, 234304 (2009)], C17O [Cazzoli et al., Phys. Chem. Chem. Phys. 4, 3575 (2002)], and H233S [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 H217O is 328.4(3) ppm and for C17O -59.05(59) ppm. The relativistic correction for the sulfur shielding of H233S amounts to 3.3%, and the new sulfur shielding constant for this molecule is 742.9(4.6) ppm.