State-resolved spectroscopy of high vibrational levels of water up to the dissociative continuum

Maksyutenko, Pavlo; Grechko, Maxim; Rizzo, Thomas R.; Boyarkin, Oleg V.

doi:10.1098/rsta.2011.0277

Cited by 16 publications

(16 citation statements)

References 48 publications

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“…More recently, water vapour absorption was also observed (Maksyutenko et al, 2012) and modelled (Polyansky et al, 2012) in the UV range below 370 nm. The HITEMP absorption line database for H 2 O (Rothman et al, 2010) relies to a large extent on the ab initio line list BT2 calculated by Barber et al (2006).…”

Section: Introductionmentioning

confidence: 96%

“…As mentioned above, water vapour absorptions are observed not only in the spectral region above 390 nm but also down to wavelengths approaching the dissociative continuum starting below 243 nm (Maksyutenko et al, 2012). Also ab initio calculations (Polyansky et al, 2012) for this spectral region were developed.…”

Section: Absorption Of Water Vapour In the Uv Wavelength Rangementioning

confidence: 99%

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On the relative absorption strengths of water vapour in the blue wavelength range

et al. 2015

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Abstract. In recent updates of the HITRAN water vapour H 2 O spectroscopic compilation covering the blue spectral region (here: 394-480 nm) significant changes for the absorption bands at 416 and 426 nm were reported. In order to investigate the consistency of the different cross-sections calculated from these compilations, H 2 O vapour column density ratios for different spectral intervals were retrieved from long-path and multi-axis differential optical absorption spectroscopy (DOAS) measurements. We observed a significant improvement of the DOAS evaluation when using the updated HITRAN water vapour absorption cross-sections for the calculation of the reference spectra. In particular the magnitudes of the residual spectra as well as the fit errors were reduced.However, we also found that the best match between measurement and model is reached when the absorption crosssection of groups of lines are scaled by factors ranging from 0.5 to 1.9, suggesting that the HITRAN water vapour absorption compilation still needs significant corrections. For this spectral region we present correction factors for HI-TRAN 2009, HITRAN 2012, HITEMP and BT2 derived from field measurements. Additionally, upper limits for water vapour absorption in the UV-A range from 330 to 390 nm are given.

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Section: Introductionmentioning

confidence: 96%

Section: Absorption Of Water Vapour In the Uv Wavelength Rangementioning

confidence: 99%

On the relative absorption strengths of water vapour in the blue wavelength range

et al. 2015

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“…1). In general, only a few of these lines below 380 nm have also been reported from laboratory measurements (Dupré et al, 2005;Maksyutenko et al, 2012). For a compilation of spectroscopic data see .…”

Section: Introductionmentioning

confidence: 99%

Detection of water vapour absorption around 363 nm in measured atmospheric absorption spectra and its effect on DOAS evaluations

et al. 2017

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Abstract. Water vapour is known to absorb radiation from the microwave region to the blue part of the visible spectrum with decreasing efficiency. Ab initio approaches to model individual absorption lines of the gaseous water molecule predict absorption lines up to its dissociation limit at 243 nm.We present the first evidence of water vapour absorption near 363 nm from field measurements using data from multi-axis differential optical absorption spectroscopy (MAX-DOAS) and long-path (LP)-DOAS measurements. The identification of the absorptions was based on the recent "POKAZATEL" line list by Polyansky et al. (2017).For MAX-DOAS measurements, we observed absorption by water vapour in an absorption band around 363 nm with optical depths of up to 2×10 −3 . The retrieved column densities from 2 months of measurement data and more than 2000 individual observations at different latitudes correlate well with simultaneously measured well-established water vapour absorptions in the blue spectral range from 452 to 499 nm (R 2 = 0.89), but the line intensities at around 363 nm are underestimated by a factor of 2.6 ± 0.5 by the ab initio model. At a spectral resolution of 0.5 nm, we derive a maximum cross section value of 2.7 × 10 −27 cm 2 molec −1 at 362.3 nm. The results were independent of the used literature absorption cross section of the O 4 absorption, which overlays this water vapour absorption band.Also water vapour absorption around 376 nm was identified. Below 360 nm no water vapour absorption above 1.4 × 10 −26 cm 2 molec −1 was observed.The newly found absorption can have a significant impact on the spectral retrievals of absorbing trace-gas species in the spectral range around 363 nm. Its effect on the spectral analysis of O 4 , HONO and OClO is discussed.

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“…As experiments showed [68], the spectrum of water above dissociation consists of a set of narrow resonances that appear similar to the lines of the discrete spectrum below dissociation, as well as some much broader features, superimposed on an absorption continuum. Examples of such spectra are given by earlier studies [63,67,68].…”

Section: Phil Trans R Soc a (2012)mentioning

confidence: 99%

“…The studies of the water spectrum up to dissociation were largely driven by experimental developments [63]. The observation of water dissociation using multi-resonance laser spectroscopy and the resulting accurate determination of the first dissociation energy of water [64] opened the door to attempts to fill the gap between the known energy levels below 26 000 cm −1 and dissociation at about 41 100 cm −1 .…”

Section: Water Spectrum Up To Dissociationmentioning

confidence: 99%

Global spectroscopy of the water monomer

Polyansky

Zobov

Mizus

et al. 2012

Phil. Trans. R. Soc. A.

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Given the large energy required for its electronic excitation, the most important properties of the water molecule are governed by its ground potential energy surface (PES). Novel experiments are now able to probe this surface over a very extended energy range, requiring new theoretical procedures for their interpretation. As part of this study, a new, accurate, global spectroscopic-quality PES and a new, accurate, global dipole moment surface are developed. They are used for the computation of the high-resolution spectrum of water up to the first dissociation limit and beyond as well as for the determination of Stark coefficients for high-lying states. The water PES has been determined by combined ab initio and semi-empirical studies. As a first step, a very accurate, global, ab initio PES was determined using the all-electron, internally contracted multi-reference configuration interaction technique together with a large Gaussian basis set. Scalar relativistic energy corrections are also determined in order to move the energy determinations close to the relativistic complete basis set full configuration interaction limit. The electronic energies were computed for a set of about 2500 geometries, covering carefully selected configurations from equilibrium up to dissociation. Nuclear motion computations using this PES reproduce the observed energy levels up to 39 000 cm −1 with an accuracy of better than 10 cm −1 . Line positions and widths of resonant states above dissociation show an agreement with experiment of about 50 cm −1 . An improved semi-empirical PES is produced by fitting the ab initio PES to accurate experimental data, resulting in greatly improved accuracy, with a maximum deviation of about 1 cm −1 for all vibrational band origins. Theoretical results based on this semi-empirical surface are compared with experimental data for energies starting at 27 000 cm −1 , going all the way up to dissociation at about 41 000 cm −1 and a few hundred wavenumbers beyond it.

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State-resolved spectroscopy of high vibrational levels of water up to the dissociative continuum

Cited by 16 publications

References 48 publications

On the relative absorption strengths of water vapour in the blue wavelength range

On the relative absorption strengths of water vapour in the blue wavelength range

Detection of water vapour absorption around 363 nm in measured atmospheric absorption spectra and its effect on DOAS evaluations

Global spectroscopy of the water monomer

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State-resolved spectroscopy of high vibrational levels of water up to the dissociative continuum

Cited by 16 publications

References 48 publications

On the relative absorption strengths of water vapour in the blue wavelength range

On the relative absorption strengths of water vapour in the blue wavelength range

Detection of water vapour absorption around 363 nm in measured atmospheric absorption spectra and its effect on DOAS evaluations

Global spectroscopy of the water monomer

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About

Detection of water vapour absorption around 363 nm in measured atmospheric absorption spectra and its effect on DOAS evaluations