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Accurate line intensities for water transitions in the infrared: comparison of theory and experiment

Birk, Manfred and Wagner, Georg and Loos, Joep and Lodi, Lorenzo and Polyanski, Oleg and Kyuberis, Aleksandra and Zobov, Nikolai and Tennyson, Jonathan (2017) Accurate line intensities for water transitions in the infrared: comparison of theory and experiment. Journal of Quantitative Spectroscopy & Radiative Transfer, 203, pp. 88-102. Elsevier. doi: 10.1016/j.jqsrt.2017.03.040. ISSN 0022-4073.

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Ab initio calculations of water intensities are becoming mature and are claimed tohave1%accuracy in manycases. Experimenta lintensities with 1%accuracy can be achieved with some care. An intercomparison of ab initio against experimental water intensities is presented for a variety of infraredbands for H2 16O and some for H2 18O and H217O. A new calculated H216O line list is presented for which uncertainties in the ab initio line intensities are evaluated. Much of the data Show agreement within 2% between ab initio and experiment, however, for some bands, notably those involving excitation of some stretching modes, there are larger Offsets of up to 8% attributed to ab initio calculation Errors but still within the uncertainty of the ab initio calculation. In the ν1 fundamental band differences of between +5% and -13% are found which Show systematic dependence on wave number, ΔKa, and ΔJ , again at- tributable to ab initio calculation errors. In the ν2 band, intensity-dependent differences up to 2%originate from the Analysis of the experimental data. At present experiments are important to validate ab initio calculations but ab initio predictions can be very useful invalidating the experiment. As the two procedures display significantly different systematic errors, it is suggested that combining both gives the best results; this study will also facilitate further improvements of the theoretical methodology.

Item URL in elib:https://elib.dlr.de/111457/
Document Type:Article
Title:Accurate line intensities for water transitions in the infrared: comparison of theory and experiment
AuthorsInstitution or Email of AuthorsAuthor's ORCID iD
Birk, ManfredManfred.Birk (at) dlr.deUNSPECIFIED
Wagner, GeorgGeorg.Wagner (at) dlr.deUNSPECIFIED
Loos, JoepJoep.Loos (at) dlr.dehttps://orcid.org/0000-0002-5899-4330
Lodi, LorenzounbekanntUNSPECIFIED
Polyanski, Olego.polyansky (at) ucl.ac.ukUNSPECIFIED
Kyuberis, AleksandraunbekanntUNSPECIFIED
Zobov, Nikolaizobov (at) mwl.appl.sci-nnov.ruUNSPECIFIED
Tennyson, Jonathanj.tennyson (at) ucl.ac.ukUNSPECIFIED
Journal or Publication Title:Journal of Quantitative Spectroscopy & Radiative Transfer
Refereed publication:Yes
Open Access:Yes
Gold Open Access:No
In ISI Web of Science:Yes
DOI :10.1016/j.jqsrt.2017.03.040
Page Range:pp. 88-102
Keywords:Water, Absorption intensity, FTIR spectroscopy, ab initio calculations
HGF - Research field:Aeronautics, Space and Transport
HGF - Program:Space
HGF - Program Themes:Earth Observation
DLR - Research area:Raumfahrt
DLR - Program:R EO - Earth Observation
DLR - Research theme (Project):R - Vorhaben Spektrometrische Verfahren und Konzepte der Fernerkundung (old)
Location: Oberpfaffenhofen
Institutes and Institutions:Remote Sensing Technology Institute > Experimental Methods
Deposited By: Loos, Joep
Deposited On:13 Mar 2017 13:37
Last Modified:31 Jul 2019 20:08

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