Far-infrared 14NH3 line positions and intensities measured with a FT-IR and AILES beamline, Synchrotron SOLEIL

Sung, Keeyoon; Yu, Shanshan; Pearson, John C.; Pirali, Olivier; Tchana, F. Kwabia; Manceron, L.

doi:10.1016/j.jms.2016.06.011

Cited by 16 publications

(11 citation statements)

References 59 publications

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“…Since this molecule is of great interest in astrophysical observations, its inversion-rotation spectra within the ground and excited vibrational states were the subjects of many works (see, e.g. , refs − and references therein). Among the early results on the study of infrared spectra, let us cite the works by Urban et al − where the low-lying fundamental band v 2 was studied using an effective vibration-inversion-rotation Hamiltonian.…”

Section: Validationmentioning

confidence: 99%

New Ab Initio Potential Energy Surfaces for NH₃ Constructed from Explicitly Correlated Coupled-Cluster Methods

et al. 2021

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HAL is a multi-disciplinary open access archive for the deposit and dissemination of scientific research documents, whether they are published or not. The documents may come from teaching and research institutions in France or abroad, or from public or private research centers. L'archive ouverte pluridisciplinaire HAL, est destinée au dépôt et à la diffusion de documents scientifiques de niveau recherche, publiés ou non, émanant des établissements d'enseignement et de recherche français ou étrangers, des laboratoires publics ou privés.

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Section: Validationmentioning

confidence: 99%

New Ab Initio Potential Energy Surfaces for NH₃ Constructed from Explicitly Correlated Coupled-Cluster Methods

et al. 2021

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“…On the basis of quantum chemical calculations, the

and

fundamentals are expected to be around 195 and 235 cm

, respectively. Even though, for the latter one, the transition frequency has been experimentally confirmed by the observation of the

–

difference band, the recording of their spectra may require a dedicated investigation through, e.g., the use of synchrotron radiation facilities [ 81 , 82 ]. Furthermore, at room temperature, the two lowest-lying vibrational levels

and

present a relative population of approximately 39% and 32%, respectively, with respect to the ground vibrational state.…”

Section: Results and Discussionmentioning

confidence: 99%

The Spectroscopic Characterization of Halogenated Pollutants through the Interplay between Theory and Experiment: Application to R1122

et al. 2022

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In the last decade, halogenated ethenes have seen an increasing interest for different applications; in particular, in refrigeration, air-conditioning and heat pumping. At the same time, their adverse effects as atmospheric pollutants require environmental monitoring, especially by remote sensing spectroscopic techniques. For this purpose, an accurate characterization of the spectroscopic fingerprint—in particular, those of relevance for rotational–vibrational spectroscopy—of the target molecules is strongly needed. This work provides an integrated computational–theoretical investigation on R1122 (2-Chloro-1,1-difluoro-ethylene, ClHC=CF2), a compound widely employed as a key intermediate in different chemical processes. State-of-the-art quantum chemical calculations relying on CCSD(T)-based composite schemes and hybrid CCSD(T)/DFT approaches are used to obtain an accurate prediction of the structural, rotational and vibrational spectroscopic properties. In addition, the equilibrium geometry is obtained by exploiting the semi-experimental method. The theoretical predictions are used to guide the analysis of the experimentally recorded gas-phase infrared spectrum, which is assigned in the 400–6500 cm−1 region. Furthermore, absorption cross sections are accurately determined over the same spectral range. Finally, by using the obtained spectroscopic data, a first estimate of the global warming potential of R1122 vibrational spectra is obtained.

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“…A number of new ammonia spectra have been reported in the last two years [8,9,10,11,12,13,14]. Of particular relevance to this work is the analysis by Barton et al [12] of a near-infrared Fourier transform spectrum [15], energy levels from the MARVEL study, and the method of branches [16] to assign 2474 lines in the 7400 -8600 cm −1 region; this is the first time any assignments had been made for ammonia spectra in this region.…”

Section: Introductionmentioning

confidence: 88%

Absorption spectra of ammonia near 1 μm

Barton

Polyansky

Yurchenko

et al. 2017

Journal of Quantitative Spectroscopy and Radiative Transfer

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An ammonia absorption spectrum recorded at room temperature in the region 8800 -10 400 cm −1 is analysed using a variational line list, BYTe, and ground state energies determined using the MARVEL procedure. BYTe is used as a starting point to initialise assignments by combination differences and the method of branches. Assignments are presented for the region 9400 -9850 cm −1 . 642 lines are assigned to 6 previously unobserved vibrational bands, (2v 1 +2v 2 4 ) ± , (2v 1 +v 1 3 ) ± and (v 1 +v 1 3 +2v 2 4 ) ± , leading to 428 new energy levels with 208 confirmed by combination differences. A recently calculated purely ab initio NH 3 PES is also used to calculate rovibrational energy levels.Comparison with assigned levels shows better agreement between observed and calculated levels than for BYTe for higher vibrational bands.

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Far-infrared 14NH3 line positions and intensities measured with a FT-IR and AILES beamline, Synchrotron SOLEIL

Cited by 16 publications

References 59 publications

New Ab Initio Potential Energy Surfaces for NH₃ Constructed from Explicitly Correlated Coupled-Cluster Methods

New Ab Initio Potential Energy Surfaces for NH₃ Constructed from Explicitly Correlated Coupled-Cluster Methods

The Spectroscopic Characterization of Halogenated Pollutants through the Interplay between Theory and Experiment: Application to R1122

Absorption spectra of ammonia near 1 μm

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Far-infrared 14NH3 line positions and intensities measured with a FT-IR and AILES beamline, Synchrotron SOLEIL

Cited by 16 publications

References 59 publications

New Ab Initio Potential Energy Surfaces for NH3 Constructed from Explicitly Correlated Coupled-Cluster Methods

New Ab Initio Potential Energy Surfaces for NH3 Constructed from Explicitly Correlated Coupled-Cluster Methods

The Spectroscopic Characterization of Halogenated Pollutants through the Interplay between Theory and Experiment: Application to R1122

Absorption spectra of ammonia near 1 μm

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Product

Resources

About

New Ab Initio Potential Energy Surfaces for NH₃ Constructed from Explicitly Correlated Coupled-Cluster Methods

New Ab Initio Potential Energy Surfaces for NH₃ Constructed from Explicitly Correlated Coupled-Cluster Methods