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Pure and Applied Chemistry








The report and results of an IUPAC Task Group (TG) formed in 2004 on "A Database of Water Transitions from Experiment and Theory" (Project No. 2004-035-1-100) are presented. Energy levels and recommended labels involving exact and approximate quantum numbers for the main isotopologues of water in the gas phase, H216O, H2180, H217O, HD16O, HD18O, HD17O, D216O, D218O, and D217O, are determined from measured transition frequencies. The transition frequencies and energy levels are validated using first-principles nuclear motion computations and the MARVEL (measured active rotational-vibrational energy levels) approach. The extensive data including lines and levels are required for analysis and synthesis of spectra, thermochemical applications, the construction of theoretical models, and the removal of spectral contamination by ubiquitous water lines. These datasets can also be used to assess where measurements are lacking for each isotopologue and to provide accurate frequencies for many yet-to-be measured transitions. The lack of high-quality frequency calibration standards in the near infrared is identified as an issue that has hindered the determination of high-accuracy energy levels at higher frequencies. The generation of spectra using the MARVEL energy levels combined with transition intensities computed using high accuracy ab initio dipole moment surfaces are discussed. A recommendation of the TG is for further work to identify a single, suitable model to represent pressure- (and temperature-) dependent line profiles more accurately than Voigt profiles.


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Original Publication Citation

Tennyson, J., Bernath, P. F., Brown, L. R., Campargue, A., Csaszar, A. G., Daumont, L., . . . Zobov, N. F. (2014). A database of water transitions from experiment and theory (IUPAC Technical Report). Pure and Applied Chemistry, 86(1), 71-83. doi:10.1515/pac-2014-5012


0000-0002-1255-396X (Bernath)