IUPAC critical evaluation of the rotational-vibrational spectra of water vapor. Part I-Energy levels and transition wavenumbers for (H2O)-O-17 and (H2O)-O-18

This is the first part of a series of articles reporting critically evaluated rotational-vibrational line positions, transition intensities, pressure dependence and energy levels, with associated critically reviewed assignments and uncertainties, for all the main isotopologues of water. The present article contains energy levels and data for line positions of the singly substituted isotopologues (H2O)-O-17 and (H2O)-O-18. The procedure and code MARVEL, standing for measured active rotational-vibrational energy levels, is used extensively in all stages of determining the validated levels and lines and their self-consistent uncertainties. The spectral regions covered for both isotopologues (H2O)-O-17 and (H2O)-O-18 are 0-17 125 cm(-1). The energy levels are checked against ones determined from accurate variational calculations. The number of critically evaluated and recommended levels and lines are, respectively, 2687 and 8614 for (H2O)-O-17, and 4839 and 29364 for (H2O)-O-18. The extensive lists of MARVEL lines and levels obtained are deposited in the Supplementary Material, as well as in a distributed information system applied to water, W@DIS, where they can easily be retrieved. A distinguishing feature of the present evaluation of water spectroscopic data is the systematic use of all available experimental data and validation by first-principles theoretical calculations. (c) 2009 Elsevier Ltd. All rights reserved.