The W2020 Database of Validated Rovibrational Experimental Transitions and Empirical Energy Levels of Water Isotopologues. II. H217O and H218O with an Update to H216O
The W2020 database of validated experimental transitions and accurate empirical energy levels of water isotopologues, introduced in the work of Furtenbacher et al. [J. Phys. Chem. Ref. Data 49, 033101 (2020)], is updated for H216O and newly populated with data for H217O and H218O. The H217O/H218O sp...
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Veröffentlicht in: | Journal of physical and chemical reference data 2020-12, Vol.49 (4) |
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Sprache: | eng |
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Zusammenfassung: | The W2020 database of validated experimental transitions and accurate empirical energy
levels of water isotopologues, introduced in the work of Furtenbacher et
al. [J. Phys. Chem. Ref. Data 49, 033101 (2020)], is updated for
H216O and newly populated with data for
H217O and H218O. The
H217O/H218O spectroscopic data utilized in
this study are collected from 65/87 sources, with the sources arranged into 76/99
segments, and the data in these segments yield 27 045/66 166 (mostly measured)
rovibrational transitions and 5278/6865 empirical energy levels with appropriate
uncertainties. Treatment and validation of the collated transitions of
H216O, H217O, and
H218O utilized the latest, XML-based version of the MARVEL (Measured
Active Rotational-Vibrational Energy Levels) protocol and code, called xMARVEL. The
empirical rovibrational energy levels of H217O and
H218O form a complete set through 3204 cm−1 and 4031
cm−1, respectively. Vibrational band origins are reported for 37 and 52
states of H217O and H218O, respectively. The
spectroscopic data of this study extend and improve the data collated by an International
Union of Pure and Applied Chemistry Task Group in 2010 [J. Tennyson et
al., J. Quant. Spectrosc. Radiat. Transfer 110, 2160 (2010)] as
well as those reported in the HITRAN2016 information system. Following a minor but
significant update to the W2020-H216O dataset, the joint analysis of
the rovibrational levels for the series H216O,
H217O, and H218O facilitated development of
a consistent set of labels among these three water isotopologues and the provision of
accurate predictions of yet to be observed energy levels for the minor isotopologues using
the combination of xMARVEL results and accurate variational nuclear-motion calculations.
To this end, 9925/8409 pseudo-experimental levels have been derived for
H217O/H218O, significantly improving the
coverage of accurate lines for these two minor water isotopologues up to the visible
region. The W2020 database now contains almost all of the transitions, apart from those of
HD16O, required for a successful spectroscopic modeling of atmospheric water
vapor. |
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ISSN: | 0047-2689 1529-7845 |
DOI: | 10.1063/5.0030680 |