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

Tennyson, Jonathan; Bernath, P. F.; Brown, Linda R.; Campargue, A.; Császár, Attila G.; Daumont, Ludovic; Gamache, Robert R.; Hodges, Joseph T.; Naumenko, O. V.; Polyansky, Oleg L.; Rothman, Laurence S.; Vandaele, Ann Carine; Zobov, Nikolai F.

doi:10.1515/pac-2014-5012

Cited by 88 publications

(43 citation statements)

References 122 publications

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“…Note that MARVEL has been used successfully to determine experimental-quality energy levels for nine water isotopologues [164][165][166][167][168], three H 3 þ isotopologues [169,170], and parent ketene [171] prior to being used here to obtain energy levels for 14 NH 3 via a weighted linear least-squares fit.…”

Section: Introductionmentioning

confidence: 99%

MARVEL analysis of the measured high-resolution spectra of 14NH3

Derzi

Furtenbacher

Tennyson

et al. 2015

Journal of Quantitative Spectroscopy and Radiative Transfer

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a b s t r a c tAccurate, experimental rotational-vibrational energy levels and line positions, with associated labels and uncertainties, are reported for the ground electronic state of the symmetric-top 14 NH 3 molecule. All levels and lines are based on critically reviewed and validated high-resolution experimental spectra taken from 56 literature sources. The transition data are in the 0.7-17 000 cm À 1 region, with a large gap between 7000 and 15 000 cm À 1 . The MARVEL (Measured Active Rotational-Vibrational Energy Levels) algorithm is used to determine the energy levels. Out of the 29 450 measured transitions 10 041 and 18 947 belong to ortho-and para-14 NH 3 , respectively. A careful analysis of the related experimental spectroscopic network (SN) allows 28 530 of the measured transitions to be validated, 18 178 of these are unique, while 462 transitions belong to floating components. Despite the large number of spectroscopic measurements published over the last 80 years, the transitions determine only 30 vibrational band origins of 14 NH 3 , 8 for ortho-and 22 for para-14 NH 3 . The highest J value, where J stands for the rotational quantum number, for which an energy level is validated is 31. The number of experimental-quality ortho-and para-14 NH 3 rovibrational energy levels is 1724 and 3237, respectively. The MARVEL energy levels are checked against ones in the BYTe firstprinciples database, determined previously. The lists of validated lines and levels for 14 NH 3 are deposited in the Supporting Information to this paper. Combination of the MARVEL energy levels with first-principles absorption intensities yields a huge number of experimental-quality rovibrational lines, which should prove to be useful for the understanding of future complex high-resolution spectroscopy on 14 NH 3 ; these lines are also deposited in the Supporting Information to this paper.

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Section: Introductionmentioning

confidence: 99%

MARVEL analysis of the measured high-resolution spectra of 14NH3

Derzi

Furtenbacher

Tennyson

et al. 2015

Journal of Quantitative Spectroscopy and Radiative Transfer

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“…For example, the detection of terrestrial mass planets around M dwarfs, and radial velocity surveys with high-resolution spectrographs in the near-infrared (NIR) show a growing interest and require wavelength reference standards in the whole 1.0-case with the measurement of atmospheric CO 2 at 1.6 mm where frequency errors of online lasers need to be lower than 70.3 MHz to ensure a 0.25% precision [2]. Moreover as noticed in a recent IUPAC technical report on water transitions [3]: lack of calibration standards is identified as hindering the accurate determination of water energy levels.…”

Section: Introductionmentioning

confidence: 99%

Broadband and highly sensitive comb-assisted cavity ring down spectroscopy of CO near 1.57µm with sub-MHz frequency accuracy

Mondelain

Sala

Kassi

et al. 2015

Journal of Quantitative Spectroscopy and Radiative Transfer

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“…It is a combination of antisymmetric stretching mode, symmetric stretching mode and an overtone of the bendingmode (Bernath, 2002 ;Tennyson et al, 2014),  the 2360 cm -1 peak corresponds to the atmospheric CO 2 ,…”

Section: Infrared Spectroscopymentioning

confidence: 99%

Physicochemical Characterization of Moroccan Phosphate and Coke of a Solid Combustible

Bouatba

Benchanâa

Hammioui

et al. 2016

IJC

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This paper concerns the study of the phosphate ore and a coke of solid combustible. The determination of their physicochemical characteristics and the study of their structural, textural and morphological aspects before and after thermal treatment are important and necessary for understanding of the reaction mechanisms and of the modelling of the processes of combustion and calcination.The characterization of these materials was accomplished according to various experimental techniques such as: X-ray diffraction; infrared spectroscopy, scanning electron microscopy, porosimetry and the BET method. The results obtained show that the X-ray diffraction pattern of the coke presents only the crystalline phase of the graphite. The diffraction pattern of the raw phosphate as well as the crystallographic parameters at 25°C (a = 9.36 Å, c = 6.90 Å) are consistent with those given in the literature and indeed correspond to those of the crystal lattice of pure fluorapatite. The specific surface of natural phosphate is in the range of 13.36 m² .g -1 and that of the coke is 0.361 m² .g -1 . The total pore volume of the phosphate ore measured by the condensation of nitrogen adsorbed was 0.178 mL and the mean opening diameter of the pores is 0.029 m. The real density of the phosphate (2.96 g.cm -3 ) and that of the coke (1.36 g.cm -3 ), were determined using an ultra pycnometer. Morphological observation of the grain surface shows fairly homogenous areas and a porous structure in the phosphate ore. The coke grains show on the contrary a difference in the grain size and a non-porous structure.

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

Cited by 88 publications

References 122 publications

MARVEL analysis of the measured high-resolution spectra of 14NH3

MARVEL analysis of the measured high-resolution spectra of 14NH3

Broadband and highly sensitive comb-assisted cavity ring down spectroscopy of CO near 1.57µm with sub-MHz frequency accuracy

Physicochemical Characterization of Moroccan Phosphate and Coke of a Solid Combustible

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