A Database of Water Transitions from Experiment and Theory (IUPAC Technical Report)

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) are presented. Energy levels and recommended labels involving exact and approximate quantum numbers for the main isotopologues of water in the gas phase, H216O, H2180, H217O, HD16O, HD18O, HD17O, D216O, D218O, and D217O, 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

Recommended Isolated-Line Profile for Representing High-Resolution Spectroscopic Transitions (IUPAC Technical Report)

The report of an IUPAC Task Group, formed in 2011 on Intensities and line shapes in high-resolution spectra of water isotopologues from experiment and theory (Project No. 2011-022-2-100), on line profiles of isolated high-resolution rotational-vibrational transitions perturbed by neutral gas-phase molecules is presented. The well-documented inadequacies of the Voigt profile (VP), used almost universally by databases and radiative-transfer codes, to represent pressure effects and Doppler broadening in isolated vibrational-rotational and pure rotational transitions of the water molecule have resulted in the development of a variety alternative line-profile models. These models capture more of the physics of the influence of pressure on line shapes but, in general, at the price of greater complexity. The Task Group recommends that the partially Correlated quadratic-Speed-Dependent Hard-Collision profile (pCqSD-HCP) should be adopted as the appropriate model for high-resolution spectroscopy. For simplicity this should be called the Hartmann-Tran profile (HTP). The HTP is sophisticated enough to capture the various collisional contributions to the isolated line shape, can be computed in a straightforward and rapid manner, and reduces to simpler profiles, including the Voigt profile, under certain simplifying assumptions. © 2014 IUPAC & De Gruyte

IUPAC Critical Evaluation of the Rotational-Vibrational Spectra of Water Vapor, Part III: Energy Levels and Transition Wavenumbers for H216O

This is the third of a series of articles reporting critically evaluated rotational-vibrational line positions, transition intensities, and energy levels, with associated critically reviewed labels and uncertainties, for all the main isotopologues of water. This paper presents experimental line positions, experimental-quality energy levels, and validated labels for rotational-vibrational transitions of the most abundant isotopologue of water, H216O. The latest version of the MARVEL (Measured Active Rotational-Vibrational Energy Levels) line-inversion procedure is used to determine the rovibrational energy levels of the electronic ground state of H216O from experimentally measured lines, together with their self-consistent uncertainties, for the spectral region up to the first dissociation limit. The spectroscopic network of H216O contains two components, an ortho (o) and a para (p) one. For o-H216O and p-H216O, experimentally measured, assigned, and labeled transitions were analyzed from more than 100 sources. The measured lines come from one-photon spectra recorded at room temperature in absorption, from hot samples with temperatures up to 3000K recorded in emission, and from multiresonance excitation spectra which sample levels up to dissociation. The total number of transitions considered is 184667 of which 182156 are validated: 68027 between para states and 114129 ortho ones. These transitions give rise to 18486 validated energy levels, of which 10446 and 8040 belong to o-H216O and p-H216O, respectively. The energy levels, including their labeling with approximate normal-mode and rigid-rotor quantum numbers, have been checked against ones determined from accurate variational nuclear motion computations employing exact kinetic energy operators as well as against previous compilations of energy levels. The extensive list of MARVEL lines and levels obtained are deposited in the supplementary data of this paper, as well as in a distributed information system applied to water, W@DIS, where they can easily be retrieved

IUPAC Critical Evaluation of the Rotational-Vibrational Spectra of Water Vapor, Part III: Energy Levels and Transition Wavenumbers for H216O

This is the third of a series of articles reporting critically evaluated rotational-vibrational line positions, transition intensities, and energy levels, with associated critically reviewed labels and uncertainties, for all the main isotopologues of water. This paper presents experimental line positions, experimental-quality energy levels, and validated labels for rotational-vibrational transitions of the most abundant isotopologue of water, H216O. The latest version of the MARVEL (Measured Active Rotational-Vibrational Energy Levels) line-inversion procedure is used to determine the rovibrational energy levels of the electronic ground state of H216O from experimentally measured lines, together with their self-consistent uncertainties, for the spectral region up to the first dissociation limit. The spectroscopic network of H216O contains two components, an ortho (o) and a para (p) one. For o-H216O and p-H216O, experimentally measured, assigned, and labeled transitions were analyzed from more than 100 sources. The measured lines come from one-photon spectra recorded at room temperature in absorption, from hot samples with temperatures up to 3000K recorded in emission, and from multiresonance excitation spectra which sample levels up to dissociation. The total number of transitions considered is 184667 of which 182156 are validated: 68027 between para states and 114129 ortho ones. These transitions give rise to 18486 validated energy levels, of which 10446 and 8040 belong to o-H216O and p-H216O, respectively. The energy levels, including their labeling with approximate normal-mode and rigid-rotor quantum numbers, have been checked against ones determined from accurate variational nuclear motion computations employing exact kinetic energy operators as well as against previous compilations of energy levels. The extensive list of MARVEL lines and levels obtained are deposited in the supplementary data of this paper, as well as in a distributed information system applied to water, W@DIS, where they can easily be retrieved

Recommended isolated-line profile for representing high-resolution spectroscopic transitions (IUPAC Technical Report)

The report of an IUPAC Task Group, formed in 2011 on "Intensities and line shapes in high-resolution spectra of water isotopologues from experiment and theory" (Project No. 2011-022-2-100), on line profiles of isolated high-resolution rotational-vibrational transitions perturbed by neutral gas-phase molecules is presented. The well-documented inadequacies of the Voigt profile (VP), used almost universally by databases and radiative-transfer codes, to represent pressure effects and Doppler broadening in isolated vibrational-rotational and pure rotational transitions of the water molecule have resulted in the development of a variety of alternative line-profile models. These models capture more of the physics of the influence of pressure on line shapes but, in general, at the price of greater complexity. The Task Group recommends that the partially Correlated quadratic-Speed-Dependent Hard-Collision profile should be adopted as the appropriate model for high-resolution spectroscopy. For simplicity this should be called the Hartmann--Tran profile (HTP). The HTP is sophisticated enough to capture the various collisional contributions to the isolated line shape, can be computed in a straightforward and rapid manner, and reduces to simpler profiles, including the Voigt profile, under certain simplifying assumptions.Comment: Accepted for publication in Pure and Applied Chemistr

Methane and water spectroscopic database for TROPOMI/Sentinel-5 Precursor in the 2.3 μm region

The ESA project „SEOM-Improved Atmospheric Spectroscopy Databases (IAS)“ will improve the spectroscopic database for retrieval of the data products CO, CH4, O3 and SO2 column amounts measured by the TROPOMI instrument (TROPOspheric Monitoring Instrument) aboard the Sentinel-5 Precursor. The project was launched in February 2014 with 3 years duration extended to 4 years recently. The spectroscopy of CO, CH4 and O3 in the 2.3 ?m region is covered first while UV measurements of SO2 and UV/FIR/IR measurements of ozone will be carried out later. Measurements were mainly taken with a high resolution Fourier Transform spectrometer combined with a coolable multi reflection cell. Cavity ring down measurements served for validation. The analysis has been completed. A clear improvement can be seen when using the new data for CH4, H2O and CO retrieval from ground-based high resolution solar occultation measurements obtained with instrumentation in the TCCON and NDACC network

Etude par spectrométrie de Fourier à haute résolution de l'absorption de la molécule N2O dans l'infrarouge (Mesures expérimentales et calcul des intensités de raies)

PARIS-BIUSJ-Thèses (751052125) / SudocCentre Technique Livre Ens. Sup. (774682301) / SudocPARIS-BIUSJ-Physique recherche (751052113) / SudocSudocFranceF

Line intensity measurements in 14N2 16O and their treatment using the effective dipole moment approach: I. The 4300- to 5200-cm-1 Region

This work continues a series of publications devoted to the application of the effective operator approach to the vibrational-rotational treatment of linear triatomic molecules, aiming at the analysis and prediction of their infrared spectra. In that frame work, we have started a large-scale work aiming at the global description of line intensities of cold and hot bands of 14N2 16O in its ground electronic state in the spectral range above 3600 cm-1. In 14N2 16O, vibrational interacting levels group in polyads as a result of the relation 2ω1 ≈ 4ω2 ≈ ω3 existing between the harmonic frequencies. The polyads are identified by the so-called polyad number P = 2V1 + V2 + 4V3. The work described in the present paper concerns bands associated with transitions corresponding to ΔP = 7, 8, and 9. The absorption spectra of N2O at room temperature have been recorded at a resolution of 0.007 cm-1 in the range from 4300 to 5200 cm-1 using a Bruker IFS120HR Fourier transform spectrometer. Sample pressure/absorption path length products ranging from 7 to 1753 mbar x m have been used. More than 3000 absolute line intensities have been measured in 66 different bands belonging to the ΔP = 7, 8, and 9 series. Dicke narrowing has been observed in the high-pressure spectra. Using wavefunctions previously determined from a global fit of an effective Hamiltonian to about 18,000 line positions (S. A. Tashkun, V. I. Perevalov, and J.-L. Teffo to be published), the experimental intensities measured in this work and by R. A. Toth (J. Mol. Spectrosc. 197, 158-187 (1999)) were fitted to 47 parameters of a corresponding effective dipole moment, with residuals very close to the experimental uncertainty. Examples are given showing that the modeling reproduces intensities of perturbed lines well. © 2001 Academic Press.info:eu-repo/semantics/publishe

Line intensity measurements in 14N2 16O and their treatment using the effective dipole moment approach. II. The 5400 – 11000 cm–1 region

info:eu-repo/semantics/publishe