Journal ArticleDOI
The 2ν2, ν1 and ν3 bands of D216O. The ground state (000) and the triad of interacting states {(020), (100), (001)}
TLDR
In this article, a Fourier transform spectrometer has been used to obtain rotational levels belonging to the vibrational states (000, (020), (020, (100), and (001) from three spectra of D 2 16 O between 2170 and 3090 cm −1.About:
This article is published in Journal of Molecular Spectroscopy.The article was published on 1981-05-01. It has received 81 citations till now. The article focuses on the topics: Ground state & Resolution (electron density).read more
Citations
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The determination of an accurate isotope dependent potential energy surface for water from extensive ab initio calculations and experimental data
TL;DR: In this article, a high quality ab initio potential energy surface (PES) and dipole moment function (DPM) for water has been determined and an adjusted PES is empirically adjusted to improve the agreement between the computed line positions and those from the HITRAN 92 data base with J⩽5 for H216O.
Journal ArticleDOI
The potential energy surface for the electronic ground state of the water molecule determined from experimental data using a variational approach
TL;DR: In this paper, the MORBID (Morse oscillator-rigid bender internal dynamics) computer program was used to optimize the parameters in an analytical expansion of the potential energy function for the electronic ground state of the water molecule.
Journal ArticleDOI
IUPAC Critical Evaluation of the Rotational-Vibrational Spectra of Water Vapor. Part II. Energy Levels and Transition Wavenumbers for HD16O, HD17O, and HD18O
Jonathan Tennyson,Peter F. Bernath,Linda R. Brown,Alain Campargue,Attila G. Császár,Ludovic Daumont,Robert R. Gamache,Joseph T. Hodges,Olga V. Naumenko,Oleg L. Polyansky,Laurence S. Rothman,Robert A. Toth,Ann Carine Vandaele,Nikolai F. Zobov,Sophie Fally,Alexander Fazliev,Tibor Furtenbacher,Iouli E. Gordon,Shui-Ming Hu,Semen Mikhailenko,Boris A. Voronin +20 more
TL;DR: In this article, the energy levels and line positions of the following singly deuterated isotopologues of water: HD16O, HD17O, and HD18O were reported.
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High-resolution far-infrared (20–350-cm −1 ) spectra of several isotopic species of H 2 O
TL;DR: In this paper, a high-resolution Fourier-transform spectrometer with an apparatus function of 0.004 cm−1 was used to measure the far-infrared pure rotational spectra of H216O, H218O, HD16O and HD18O.
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The accuracy of rotational constants predicted by high-level quantum-chemical calculations. I. molecules containing first-row atoms
TL;DR: A statistical analysis of the accuracy of theoretically predicted rotational constants is presented based on the data for a total of 16 molecules and 97 isotopologues, finding the importance of higher excitations, core correlation, and zero-point vibrational effects is emphasized, while the electronic contribution is found to be less important.
References
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Journal ArticleDOI
Rotation‐Vibration Spectra of Deuterated Water Vapor
TL;DR: In this paper, spectra of heavy water have been obtained under high resolution between 1.25-4.1μ (2400-8000 cm-1) and approximately 4500 lines have been measured, and the majority of them analyzed into ten bands of D2O and nine bands of HDO.
Journal ArticleDOI
Vibration-rotation intensities in H2O-type molecules application to the 2ν2, ν1, and ν3 bands of H216O
J.M. Flaud,C. Camy-Peyret +1 more
TL;DR: In this article, symmetry considerations are used to give the most general form for the expansion of the transformed dipole moment for an H2O-type molecule including terms up to degree 2 in the components of J. The matrix elements of the operators involved in this expansion are given in a form convenient for computation.
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Higher ro-vibrational levels of H2O deduced from high resolution oxygen-hydrogen flame spectra between 6200 and 9100 cm-1
TL;DR: In this article, the rotational energy levels for the (021), (101) and (111) vibrational states were derived from the combined study of hot bands involving the (011), (021) and vibrational state.
Journal ArticleDOI
The interacting states (020), (100), and (001) of H216O
J.M Flaud,C Camy-Peyret +1 more
TL;DR: A fit of 450 rotational levels of the 3 vibrational states (020, (100), and (001) of H216O has been performed using 57 effective constants as mentioned in this paper, and the general agreement between experimental and calculated levels is satisfactory with 70% of the calculated ones falling within 15 × 10−3 cm−1 of the observed ones.
Journal ArticleDOI
High resolution Fourier transform spectrum of water between 2930 and 4255 cm-1
TL;DR: In this article, the water vapour spectrum recorded with a resolution of 5 × 10-3 cm-1 between 2930 cm 1 and 4255 cm 1 on a Fourier transform spectrometer is presented.