IUPAC critical evaluation of the rotational-vibrational spectra of water vapor. Part IV. Energy levels and transition wavenumbers for D2 16O, D2 17O, and D2 18O
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This paper is the fourth of a series of papers reporting critically evaluated rotational-vibrational line positions, transition intensities, pressure dependences, and energy levels, with associated critically reviewed assignments and uncertainties, for all the main isotopologues of water. This paper presents energy level and transition data for the following doubly and triply substituted isotopologues of water: D2 16O, D2 17O, and D2 18O. The MARVEL (Measured Active Rotational-Vibrational Energy Levels) procedure is used to determine the levels, the lines, and their self-consistent uncertainties for the spectral regions 0-14016, 0-7969, and 0-9108cm-1 for D2 16O, D2 17O, and D2 18O, respectively. For D2 16O, D2 17O, and D2 18O, 53534, 600, and 12167 lines are considered, respectively, from spectra recorded in absorption at room temperature and in emission at elevated temperatures. The number of validated energy levels is 12269, 338, and 3351 for D2 16O, D2 17O, and D2 18O, respectively. The energy levels have been checked against the ones determined, with an average accuracy of about 0.03cm-1, from variational rovibrational computations employing exact kinetic energy operators and an accurate potential energy surface. Furthermore, the rovibrational labels of the energy levels have been validated by an analysis of the computed wavefunctions using the rigid-rotor decomposition (RRD) scheme. The extensive list of MARVEL lines and levels obtained is deposited in the Supplementary Material of this paper, in a distributed information system applied to water, W at DIS, and on the official MARVEL website, where they can easily be retrieved.
CitationTennyson, J.; Bernath, P.F.; Brown, L.R.; Campargue, A.; Csaszar, A.G.; Daumont, L.; Gamache, R.R.; Hodges, J.T.; Naumenko, O.V.; Polyansky, O.L.; Rothman, L.S.; Vandaele, A.C.; Zobov, N.F.; Denes, N.; Fazliev, A.Z.; Furtenbacher, T.; Gordon, I.E.; Hu, S.-M.; Szidarovszky, T.; Vasilenko, I.A. (2014). IUPAC critical evaluation of the rotational-vibrational spectra of water vapor. Part IV. Energy levels and transition wavenumbers for D2 16O, D2 17O, and D2 18O. , Journal of Quantitative Spectroscopy and Radiative Transfer, Vol. 142, 93-108, DOI: 10.1016/j.jqsrt.2014.03.019.