Hot Bands of Water in the ν2Manifold up to 5ν2-4ν2

Polyansky, Oleg L.; Zobov, Nikolay F.; Tennyson, Jonathan; Lotoski, John A.; Bernath, Peter F.

doi:10.1006/jmsp.1997.7307

Cited by 44 publications

(28 citation statements)

References 30 publications

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“…These assignments are for transitions which link energy levels of water known from previous experimental studies. For this purpose, we used tabulated energy levels developed by Flaud et al (3,12,13), Toth (7,8), and our own work (1,14,15). Furthermore, assignments made using the linelist procedure discussed below led to the determination of new water energy levels which usually allowed further trivial assignments to be made.…”

Section: Discussionmentioning

confidence: 99%

Hot Bands of Water up to 6ν2–5ν2in the 933–2500 cm−1Region

Zobov

Polyansky

Tennyson

et al. 1999

Journal of Molecular Spectroscopy

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Section: Discussionmentioning

confidence: 99%

Hot Bands of Water up to 6ν2–5ν2in the 933–2500 cm−1Region

Zobov

Polyansky

Tennyson

et al. 1999

Journal of Molecular Spectroscopy

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“…The spectra reported here in the 350 -2200 cm The three spectra analysed for this paper have lines in the regions 380-746, 750-1249 and 1250-2180 cm ¢ . There were enough strong common lines in the two higher wavenumber spectra to put them on a common wavenumber scale and then calibrate them with the water lines reported in Polyansky et al (40). Because of a lack of strong common lines between the two lower wavenumber regions, the lines in the 380-746 cm ¢ region were just calibrated with our previous measurements (40) …”

Section: Methodsmentioning

confidence: 98%

Emission Spectrum of Hot HDO in the 380–2190 cm−1 Region

Parekunnel¹,

Bernath²,

Zobov³

et al. 2001

Journal of Molecular Spectroscopy

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“…A series of papers dealt with assignment of hot and cold laboratory spectra of water vapour [40][41][42][43][44][45][46][47][48][49][50][51] using variational approaches. These allowed a significant increase in the number of vibrational states observed and in the number of assigned spectral lines with correct rotational and vibrational quantum numbers.…”

Section: Conventional Spectra Of the Water Monomermentioning

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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Hot Bands of Water in the ν2Manifold up to 5ν2-4ν2

Cited by 44 publications

References 30 publications

Hot Bands of Water up to 6ν2–5ν2in the 933–2500 cm−1Region

Hot Bands of Water up to 6ν2–5ν2in the 933–2500 cm−1Region

Emission Spectrum of Hot HDO in the 380–2190 cm−1 Region

Global spectroscopy of the water monomer

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