The W2024 database of the water isotopologue $${{\rm{H}}}_{2}^{\,16}{\rm{O}}$$

The rovibrational spectrum of the water molecule is the crown jewel of high-resolution molecular spectroscopy. While its significance in numerous scientific and engineering applications and the challenges behind its interpretation have been well known, the extensive experimental analysis performed for this molecule, from the microwave to the ultraviolet, is admirable. To determine empirical energy levels for <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:msubsup> <mml:mrow> <mml:mrow><mml:mrow><mml:mi>H</mml:mi></mml:mrow> </mml:mrow> </mml:mrow> <mml:mrow><mml:mn>2</mml:mn></mml:mrow> <mml:mrow><mml:mspace></mml:mspace> <mml:mn>16</mml:mn></mml:mrow> </mml:msubsup> <mml:mrow><mml:mrow><mml:mi>O</mml:mi></mml:mrow> </mml:mrow> </mml:math> , this study utilizes an improved version of the MARVEL (Measured Active Rotational-Vibrational Energy Levels) scheme, which now takes into account multiplet constraints and first-principles energy-level splittings. This analysis delivers 19027 empirical energy values, with individual uncertainties and confidence intervals, utilizing 309 290 transition wavenumbers collected from 189 (mostly experimental) data sources. Relying on these empirical, as well as some computed, energies and first-principles intensities, an extensive composite line list, named CW2024, has been assembled. The CW2024 dataset is compared to lines in the canonical HITRAN 2020 spectroscopic database, providing guidance for future experimental investigations.

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Publication Details

Journal
Scientific Data
Published
2024-09-28
DOI
https://doi.org/10.1038/s41597-024-03847-3
Citations
13
Primary Topic
Spectroscopy and Laser Applications
Type
article
Field-Weighted Citation Impact
3.13

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article

The W2024 database of the water isotopologue $${{\rm{H}}}_{2}^{\,16}{\rm{O}}$$

Roland Tóbiás, Robert R. Gamache, Jonathan Tennyson, Tibor Furtenbacher et al.
13 citations
Scientific Data
Spectroscopy and Laser Applications
3.13
article

The W2024 database of the water isotopologue $${{\rm{H}}}_{2}^{\,16}{\rm{O}}$$

Roland Tóbiás, Robert R. Gamache, Jonathan Tennyson, Tibor Furtenbacher, Attila G. Császár
article en
13 citations

Abstract

The rovibrational spectrum of the water molecule is the crown jewel of high-resolution molecular spectroscopy. While its significance in numerous scientific and engineering applications and the challenges behind its interpretation have been well known, the extensive experimental analysis performed for this molecule, from the microwave to the ultraviolet, is admirable. To determine empirical energy levels for <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:msubsup> <mml:mrow> <mml:mrow><mml:mrow><mml:mi>H</mml:mi></mml:mrow> </mml:mrow> </mml:mrow> <mml:mrow><mml:mn>2</mml:mn></mml:mrow> <mml:mrow><mml:mspace></mml:mspace> <mml:mn>16</mml:mn></mml:mrow> </mml:msubsup> <mml:mrow><mml:mrow><mml:mi>O</mml:mi></mml:mrow> </mml:mrow> </mml:math> , this study utilizes an improved version of the MARVEL (Measured Active Rotational-Vibrational Energy Levels) scheme, which now takes into account multiplet constraints and first-principles energy-level splittings. This analysis delivers 19027 empirical energy values, with individual uncertainties and confidence intervals, utilizing 309 290 transition wavenumbers collected from 189 (mostly experimental) data sources. Relying on these empirical, as well as some computed, energies and first-principles intensities, an extensive composite line list, named CW2024, has been assembled. The CW2024 dataset is compared to lines in the canonical HITRAN 2020 spectroscopic database, providing guidance for future experimental investigations.

Scientific DataVol. 11(1)
Eötvös Loránd University (HU), Jet Propulsion Laboratory (US), University of Massachusetts Lowell (US), Institute of Materials and Environmental Chemistry (HU), University College London (GB)
National Aeronautics and Space Administration, California Institute of Technology, European Commission, Nemzeti Kutatási és Technológiai Hivatal, Nemzeti Kutatási Fejlesztési és Innovációs Hivatal, Jet Propulsion Laboratory, Horizon 2020 Framework Programme
Clean water and sanitation
Openalex Percentile: Top 7%
Spectroscopy and Laser Applications
3.13
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