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J Chem Phys. 2015 Mar 28;142(12):124308. doi: 10.1063/1.4916068.

The hyperfine structure in the rotational spectra of D2(17)O and HD(17)O: Confirmation of the absolute nuclear magnetic shielding scale for oxygen.

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Dipartimento di Chimica "Giacomo Ciamician," Università degli Studi di Bologna, Via Selmi 2, I-40126 Bologna, Italy.
Institut für Nanotechnologie, Karlsruher Institut für Technologie (KIT), Campus Nord, Postfach 3640, D-76021 Karlsruhe, Germany.
Center for Theoretical Chemistry, Department of Chemistry and Biochemistry, University of Texas at Austin, Austin, Texas 78712, USA.
Institut für Physikalische Chemie, Universität Mainz, D-55099 Mainz, Germany.


Guided by theoretical predictions, the hyperfine structures of the rotational spectra of mono- and bideuterated-water containing (17)O have been experimentally investigated. To reach sub-Doppler resolution, required to resolve the hyperfine structure due to deuterium quadrupole coupling as well as to spin-rotation (SR) and dipolar spin-spin couplings, the Lamb-dip technique has been employed. The experimental investigation and in particular, the spectral analysis have been supported by high-level quantum-chemical computations employing coupled-cluster techniques and, for the first time, a complete experimental determination of the hyperfine parameters involved was possible. The experimentally determined (17)O spin-rotation constants of D2 (17)O and HD(17)O were used to derive the paramagnetic part of the corresponding nuclear magnetic shielding constants. Together with the computed diamagnetic contributions as well as the vibrational and temperature corrections, the latter constants have been employed to confirm the oxygen nuclear magnetic shielding scale, recently established on the basis of spin-rotation data for H2 (17)O [Puzzarini et al., J. Chem. Phys. 131, 234304 (2009)].

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