IUPAC critical evaluation of the rotational–vibrational spectra of water vapor. Part I—Energy levels and transition wavenumbers for H217O and H218O

Tennyson, Jonathan; Bernath, Peter F.; Brown, Linda R.; Campargue, A.; Carleer, Michel; Császár, Attila G.; Gamache, Robert R.; Hodges, Joseph T.; Jenouvrier, A.; Naumenko, O. V.; Polyansky, Oleg L.; Rothman, Laurence S.; Toth, R. A.; Vandaele, Ann Carine; Zobov, Nikolai F.; Daumont, Ludovic; Фазлиев, А. З.; Furtenbacher, Tibor; Gordon, Iouli E.; Михайленко, С.Н.; Shirin, Sergei V.

doi:10.1016/j.jqsrt.2009.02.014

Cited by 193 publications

(122 citation statements)

References 119 publications

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“…[41][42][43][44] , henceforth referred to as Parts I, II, III, and IV, respectively. Although triterated water spectra are becoming available (see ref.…”

Section: Introductionmentioning

confidence: 99%

A database of water transitions from experiment and theory (IUPAC Technical Report)

Tennyson

Bernath

Brown

et al. 2014

Pure and Applied Chemistry

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Abstract:The report and results of an IUPAC Task Group (TG) formed in 2004 on "A Database of Water Transitions from Experiment and Theory" (Project No. 2004-035-1-100) O, are determined from measured transition frequencies. The transition frequencies and energy levels are validated using first-principles nuclear motion computations and the MARVEL (measured active rotational-vibrational energy levels) approach. The extensive data including lines and levels are required for analysis and synthesis of spectra, thermochemical applications, the construction of theoretical models, and the removal of spectral contamination by ubiquitous water lines. These datasets can also be used to assess where measurements are lacking for each isotopologue and to provide accurate frequencies for many yet-to-be measured transitions. The lack of high-quality frequency calibration standards in the near infrared is identified as an issue that has hindered the determination of high-accuracy energy levels at higher frequencies. The generation of spectra using the MARVEL energy levels combined with transition intensities computed using high accuracy ab initio dipole moment surfaces are discussed. A recommendation of the TG is for further work to identify a single, suitable model to represent pressure-(and temperature-) dependent line profiles more accurately than Voigt profiles.

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“…[41][42][43][44] , henceforth referred to as Parts I, II, III, and IV, respectively. Although triterated water spectra are becoming available (see ref.…”

Section: Introductionmentioning

confidence: 99%

A database of water transitions from experiment and theory (IUPAC Technical Report)

Tennyson

Bernath

Brown

et al. 2014

Pure and Applied Chemistry

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“…Use of such a procedure provides significantly more accurate line lists than just the calculated ones. We therefore substituted our computed energy with those of Tennyson et al (2009) where possible. However as described in section 2, the procedure for fitting PES using H2 16 O data opens the way for us to further improve the accuracy of the calculated line lists.…”

Section: Improved Pseudo-experimental Energy Levelsmentioning

confidence: 99%

ExoMol molecular line lists XIX: high-accuracy computed hot line lists for H₂¹⁸O and H₂¹⁷O

Polyansky

Kyuberis

Lodi

et al. 2016

Mon. Not. R. Astron. Soc.

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Hot line lists for two isotopologues of water, H 2 18 O and H 2 17 O, are presented. The calculations employ newly constructed potential energy surfaces (PES) which take advantage of a novel method for using the large set of experimental energy levels for H 2 16 O to give high quality predictions for H 2 18 O and H 2 17 O. This procedure greatly extends the energy range for which a PES can be accurately determined, allowing accurate prediction of higher-lying energy levels than are currently known from direct laboratory measurements. This PES is combined with a high-accuracy, ab initio dipole moment surface of water in the computation of all energy levels, transition frequencies and associated Einstein A coefficients for states with rotational excitation up to J = 50 and energies up to 30 000 cm −1 . The resulting HotWat78 line lists complement the well-used BT2 H 2 16 O line list (Barber et.al, 2006, MNRAS, 368, 1087. Full line lists are made available in the electronic form as supplementary data to this article and at www.exomol.com.

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“…Owing to the importance of the spectroscopy of the water molecule and its isotopologues for applications [2,3], its spectra are very well studied experimentally and theoretically up to the blue end of the optical region [4]. Spectra in this region can be computed to spectroscopic accuracy (loosely defined as 'better than 1 cm −1 ') by a combination of ab initio and semi-empirical methods.…”

Section: Introductionmentioning

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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IUPAC critical evaluation of the rotational–vibrational spectra of water vapor. Part I—Energy levels and transition wavenumbers for H217O and H218O

Cited by 193 publications

References 119 publications

A database of water transitions from experiment and theory (IUPAC Technical Report)

A database of water transitions from experiment and theory (IUPAC Technical Report)

ExoMol molecular line lists XIX: high-accuracy computed hot line lists for H₂¹⁸O and H₂¹⁷O

Global spectroscopy of the water monomer

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IUPAC critical evaluation of the rotational–vibrational spectra of water vapor. Part I—Energy levels and transition wavenumbers for H217O and H218O

Cited by 193 publications

References 119 publications

A database of water transitions from experiment and theory (IUPAC Technical Report)

A database of water transitions from experiment and theory (IUPAC Technical Report)

ExoMol molecular line lists XIX: high-accuracy computed hot line lists for H218O and H217O

Global spectroscopy of the water monomer

Contact Info

Product

Resources

About

ExoMol molecular line lists XIX: high-accuracy computed hot line lists for H₂¹⁸O and H₂¹⁷O