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Contributed Lectures, F4 101The rotational spectra of D 2 17 O and HD 17 O: accurate spectroscopicand hyperfine parametersCristina Puzzarini 1 , Gabriele Cazzoli 1 , Juana Vázquez 2 , Michael E. Harding 3 ,Jürgen Gauss 41 Dipartimento di Chimica ”G. Ciamician”, Università di Bologna, I-40126 Bologna; Italy;2 Department of Chemistry and Biochemistry, University of Texas, Austin, Texas 78712, USA;3 Karlsruher Institut für Technologie, Institut für Nanotechnologie, D-76021 Karlsruhe, Germany;4 Institut für Physikalische Chemie, Universität Mainz, D-55099 Mainz, Germany.Puzzarini C.Cazzoli G.Vazquez J.Harding M.E.Gauss J.The Lamb-dip technique was employed to resolve the hyperfine structure of therotational lines of D 2 17 O and HD 17 O. The high resolution of this technique allowed us toobtain the hyperfine parameters with high accuracy. The experimental determinationwas supported by highly accurate quantum-chemical calculations of the hyperfineparameters involved. The experimental spin-rotation constants of 17 O were used toevaluate the paramagnetic contribution to the nuclear magnetic shielding constants,whereas the diamagnetic contribution was accurately determined by means of CCSD(T)calculations. These steps are part of a well-tested procedure, which also involves thedetermination of vibrational and temperature corrections. The present study is part of awider project which aims at establishing an alternative experimental absolute NMRscale for oxygen and which has been started with an analogous investigation on H 2 17 O. 1Due to the lack of information on spectroscopic parameters, the rotational spectra ofD 2 17 O and HD 17 O were also investigated at Doppler-limited resolution, spanning a largefrequency range: from the millimeter-wave region up to the THz frequency domain. Therecorded transitions allowed to determine rotational and centrifugal-distortion constantsto a good accuracy.References[1] C. Puzzarini, G. Cazzoli, M. E. Harding, J. Váźquez, J. Gauss, J. Chem. Phys. 131,234304, 2009.