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

Tennyson, Jonathan; Bernath, P. F.; Campargue, A.; Császár, Attila G.; Daumont, Ludovic; Gamache, Robert R.; Hodges, Joseph T.; Lisak, D.; Naumenko, O. V.; Rothman, Laurence S.; Tran, H.; Zobov, Nikolai F.; Buldyreva, J.; Boone, C. D.; Vizia, Maria Domenica De; Gianfrani, L.; Hartmann, Jean‐Michel; McPheat, Robert; Weidmann, Damien; Murray, J. E.; Ngo, Ngoc Hoa; Polyansky, Oleg L.

doi:10.1515/pac-2014-0208

Cited by 237 publications

(114 citation statements)

References 67 publications

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“…New line profiles, see Tennyson et al (2014) for example, can be easily implemented to ExoCross by the user. A detailed description is provided in the manual.…”

Section: User-defined Profilesmentioning

confidence: 99%

EXOCROSS: a general program for generating spectra from molecular line lists

Yurchenko

Al-Refaie

Tennyson

2018

A&A

Self Cite

175

166

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ExoCross is a Fortran code for generating spectra (emission, absorption) and thermodynamic properties (partition function, specific heat etc.) from molecular line lists. Input is taken in several formats, including ExoMol and HITRAN formats. ExoCross is efficiently parallelized showing also a high degree of vectorization. It can work with several line profiles such as Doppler, Lorentzian and Voigt and support several broadening schemes. Voigt profiles are handled by several methods allowing fast and accurate simulations. Two of these methods are new. ExoCross is also capable of working with the recently proposed method of super-lines. It supports calculations of lifetimes, cooling functions, specific heats and other properties. ExoCross can be used to convert between different formats, such as HITRAN, ExoMol and Phoenix. It is capable of simulating non-LTE spectra using a simple two-temperature approach. Different electronic, vibronic or vibrational bands can be simulated separately using an efficient filtering scheme based on the quantum numbers.

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“…New line profiles, see Tennyson et al (2014) for example, can be easily implemented to ExoCross by the user. A detailed description is provided in the manual.…”

Section: User-defined Profilesmentioning

confidence: 99%

EXOCROSS: a general program for generating spectra from molecular line lists

Yurchenko

Al-Refaie

Tennyson

2018

A&A

Self Cite

175

166

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“…Therefore, pCSDARSP was proposed as a good candidate for implementation in future spectroscopic databases [23,41]. Its simplification limited to the hardcollision model, the partially correlated speed-dependent Nelkin-Ghatak profile (pCSDNGP) [42], with the quadratic speed dependence [43] was recently proposed [44] to use in the new generation of spectroscopic databases instead of the Voigt profile, and was recommended by IUPAC [45]. The main advantage of the quadratic pCSDNGP, called in Ref.…”

Section: Introductionmentioning

confidence: 99%

“…The main advantage of the quadratic pCSDNGP, called in Ref. [45] as Hartmann-Tran profile (HTP), is an efficient algorithm of its evaluation by calculation of simple combination of ordinary Voigt profiles [44].…”

Section: Introductionmentioning

confidence: 99%

Speed-dependent effects and Dicke narrowing in nitrogen-broadened oxygen

Wójtewicz

Masłowski

Cygan

et al. 2015

Journal of Quantitative Spectroscopy and Radiative Transfer

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“…For this reason, we decided to start from the partially correlated quadratic speed-dependent hard-collision profile, a widely recognized model for highresolution spectroscopy. It is sufficiently sophisticated to capture various collisional perturbations to the isolated lineshape [18][19][20][21], but at the same time, thanks to the implementation provided by Ngo et al [22], it requires a small computation effort and may efficiently be integrated into a fitting routine. We will hereafter refer to it as Hartmann-Tran profile (HTP).…”

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confidence: 99%

Cavity-ring-down Doppler-broadening primary thermometry

et al. 2018

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A step forward in Doppler-broadening thermometry is demonstrated using a comb-assisted cavity-ring-down spectroscopic approach applied to an isolated near-infrared line of carbon dioxide at thermodynamic equilibrium. Specifically, the line-shape of the P e (12) line of the (30012) ← (00001) band of CO 2 at 1.578 µm is accurately measured and its Doppler width extracted from a refined multispectrum fitting procedure accounting for the speed dependence of the relaxation rates, which were found to play a role even at the very low pressures explored, from 1 to 7 Pa. The thermodynamic gas temperature is retrieved with relative uncertainties of 8 × 10 −6 (type A) and 11 × 10 −6 (type B), which ranks the system at the first place among optical methods. Thanks to a measurement time of only ≈5 h, the technique represents a promising pathway toward the optical determination of the thermodynamic temperature with a global uncertainty at the 10 −6 level.DOI: 10.1103/PhysRevA.97.012512The forthcoming redefinition of the unit kelvin [1], in 2018, in terms of a fixed value of the Boltzmann constant, prompts the interest for primary thermometers that are capable to operate over a relatively large part of the temperature scale with very high accuracy. Among primary methods, important advancements [2] have been obtained over the past decade on dielectric constant gas thermometry and Johnson noise thermometry [3,4]. After a first successful experiment of Doppler-broadening thermometry (DBT) [5], followed by significant improvements [6,7], the international community of fundamental metrology recognized the importance of an optical method that links the thermodynamic temperature to an optical frequency, as an independent confirmation of other primary approaches.DBT consists of retrieving the Doppler width ν D from the highly accurate observation of the shape of a given atomic or molecular line, in a laser-based absorption-spectroscopy experiment under a linear regime of radiation-matter interaction [8]. Once ν D is measured, if the central frequency (ν 0 ) and the atomic or molecular mass (M) are known, the inversion of the well-known equationallows one to determine the thermal energy and, consequently, either the gas temperature (T ) or the Boltzmann constant (k B ). So far, the most accurate implementation of DBT has been performed on a rovibrational transition of a water isotopologue at 1.39 µm. Using a dual-laser spectrometer and adopting a very sophisticated spectral analysis procedure, the Boltzmann constant could be determined with a combined uncertainty of 24 parts per million (ppm) [6,9,10].The history of DBT [11] shows that the major hurdle for a low-uncertainty determination of the Doppler width and hence of the thermal energy is the choice of the line-shape model adopted for the spectral analysis. Since a fully ab initio lineshape calculation is prohibitively complex for self-colliding molecules, a model suitable for being implemented into a fitting routine requires approximations and simplifications. At the same time, th...

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

Cited by 237 publications

References 67 publications

EXOCROSS: a general program for generating spectra from molecular line lists

EXOCROSS: a general program for generating spectra from molecular line lists

Speed-dependent effects and Dicke narrowing in nitrogen-broadened oxygen

Cavity-ring-down Doppler-broadening primary thermometry

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