Furtenbacher, T;
Tobias, R;
Tennyson, J;
Polyansky, OL;
Kyuberis, AA;
Ovsyannikov, R;
Zobov, NF;
(2020)
The W2020 Database of Validated Rovibrational Experimental Transitions and Empirical Energy Levels of Water Isotopologues. II. (H2O)-O-17 and (H2O)-O-18 with an Update to (H2O)-O-16.
Journal of Physical and Chemical Reference Data
, 49
(4)
, Article 043103. 10.1063/5.0030680.
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Abstract
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 forH2 16Oand newly populated with data forH2 17OandH2 18O. TheH2 17O/ H2 18O 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 H2 16O, H2 17O, and H2 18O 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 H2 17O and H2 18O form a complete set through 3204 cm−1 and 4031 cm−1, respectively. Vibrational band origins are reported for 37 and 52 states of H2 17O andH2 18O, respectively. The spectroscopic data of this study extend and improve the data collated by an InternationalUnion of Pure andApplied ChemistryTask 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 aminor but significant update to theW2020-H2 16Odataset, the joint analysis of the rovibrational levels for the seriesH2 16O,H2 17O, andH2 18Ofacilitated development of a consistent set of labels among these threewater 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, 9925/8409pseudo-experimental levels have been derived forH2 17O/H2 18O, significantly improving the coverage of accurate lines for these twominor 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.
| Type: | Article |
|---|---|
| Title: | The W2020 Database of Validated Rovibrational Experimental Transitions and Empirical Energy Levels of Water Isotopologues. II. (H2O)-O-17 and (H2O)-O-18 with an Update to (H2O)-O-16 |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1063/5.0030680 |
| Publisher version: | http://doi.org/10.1063/5.0030680 |
| Language: | English |
| Additional information: | This work is licensed under a Creative Commons Attribution 4.0 International License. The images or other third party material in this article are included in the Creative Commons license, unless indicated otherwise in the credit line; if the material is not included under the Creative Commons license, users will need to obtain permission from the license holder to reproduce the material. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/ |
| Keywords: | Science & Technology, Physical Sciences, Chemistry, Multidisciplinary, Chemistry, Physical, Physics, Multidisciplinary, Chemistry, Physics, ROTATIONAL-VIBRATIONAL SPECTRA, FOURIER-TRANSFORM SPECTROSCOPY, IUPAC CRITICAL-EVALUATION, RING-DOWN SPECTROSCOPY, O-17 ENRICHED WATER, HIGH-SENSITIVITY ICLAS, M TRANSPARENCY WINDOW, MOLECULAR LINE LISTS, ASSISTED CAVITY RING, RESOLUTION INFRARED-SPECTRA |
| UCL classification: | UCL UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Physics and Astronomy |
| URI: | https://discovery-pp.ucl.ac.uk/id/eprint/10119693 |
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