Accurate wavenumber measurements for the S0(0), S0(1), and S0(2) pure rotational Raman lines of D2

Martínez, Raúl Z.; Bermejo, Dionisio; Wcisło, Piotr; Thibault, Franck

doi:10.1002/jrs.5499

Cited by 15 publications

(6 citation statements)

References 24 publications

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“…The same methodology was applied to the cases of helium-perturbed lines of HD 118,119 and D 2 . 120,121 Recently, subpercent agreement with the experimental shapes of Ar-perturbed rovibrational lines in CO was achieved. 122 Here, we report the ab initio quantum scattering calculations of the collision-perturbed shape of the molecular line for a system that is relevant for the terrestrial atmosphere.…”

Section: Accepted Manuscriptmentioning

confidence: 85%

Ab initio investigation of the CO–N2 quantum scattering: The collisional perturbation of the pure rotational R(0) line in CO

Jóźwiak

Thibault

Cybulski

et al. 2021

The Journal of Chemical Physics

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We report fully quantum calculations of the collisional perturbation of a molecular line for a system that is relevant for Earth's atmosphere. We consider the N 2 -perturbed pure rotational R(0) line in CO. The results agree well with the available experimental data. This work constitutes a significant step towards populating the spectroscopic databases with ab initio collisional line-shape parameters for atmosphere-relevant systems. The calculations were performed using three different recently reported potential energy surfaces (PESs). We conclude that all three PESs lead to practically the same values of the pressure broadening coefficients.

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Section: Accepted Manuscriptmentioning

confidence: 85%

Ab initio investigation of the CO–N2 quantum scattering: The collisional perturbation of the pure rotational R(0) line in CO

Jóźwiak

Thibault

Cybulski

et al. 2021

The Journal of Chemical Physics

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“…The hydrogen molecule is one of the simplest chemical systems. Nevertheless, it has a rich spectrum of rovibrational levels with lifetimes of the order of 10 5 -10 6 s. Thanks to these long lifetimes, the contemporary measurements of transition frequencies between rovibrational levels in H 2 and its isotopologues has reached an accuracy level of 10 −8 and in unique cases even 10 −9 [1][2][3][4][5][6][7][8][9][10][11][12][13][14]. In parallel, recent advances in a theoretical method-the nonadiabatic perturbation theory (NAPT)-have enabled accurate prediction for an arbitrary vibration and rotation quantum number of an arbitrary hydrogen isotopologue.…”

Section: Introductionmentioning

confidence: 99%

Rovibrational energy levels of the hydrogen molecule through nonadiabatic perturbation theory

et al. 2019

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We present an accurate theoretical determination of rovibrational energy levels of the hydrogen molecule and its isotopologues in its electronic ground state. We consider all significant corrections to the Born-Oppenheimer approximation, obtained within nonadiabatic perturbation theory, including the mixed nonadiabatic-relativistic effects. Quantum electrodynamic corrections in the leading α 5 m and the next-to-leading α 6 m orders, as well as finite nuclear size effect, are also taken into account but within the Born-Oppenheimer approximation only. Final results for the transition wavelength between rovibrational levels achieve accuracy of the order of 10 −3 -10 −7 cm −1 , and are provided by simple to use computer code.

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“…The final version of this PES, BSP3 [15], which was used in this work, has improved asymptotic behavior of the H 2 -He interaction energy at large R. The quantum scattering calculations based on the BSP3 PES were recently tested on highly accurate cavity-enhanced measurements of the shapes of He-perturbed H 2 2-0 Q(1) and 3-0 S(1) lines [31] resulting in unprecedented agreement between experimental and theoretical collision-induced line shapes. Furthermore, the BSP3 PES was employed in the studies of purely rotational lines of He-perturbed isotopologues of molecular hydrogen: D 2 [47,62] and HD [63,64].…”

Section: A Ab Initio Quantum Scattering Calculationsmentioning

confidence: 99%

The first comprehensive dataset of beyond-Voigt line-shape parameters from ab initio quantum scattering calculations for the HITRAN database: He-perturbed H2 case study

Wcisło

Thibault

Stolarczyk

et al. 2021

Journal of Quantitative Spectroscopy and Radiative Transfer

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We demonstrate a new method for populating line-by-line spectroscopic databases with beyond-Voigt line-shape parameters, which is based on ab initio quantum scattering calculations. We report a comprehensive dataset for the benchmark system of He-perturbed H2 (we cover all the rovibrational bands that are present in the HITRAN spectroscopic database). We generate the entire dataset of the line-shape parameters (broadening and shift, their speed dependence, and the complex Dicke parameter) from fully ab initio quantum-scattering calculations. We extend the previous calculations by taking into account the centrifugal distortion for all the bands and by including the hot bands. The results are projected on a simple structure of the quadratic speed-dependent hard-collision profile. We report a simple and compact formula that allows the speed-dependence parameters to be calculated directly from the generalized spectroscopic cross sections. For each line and each lineshape parameter, we provide a full temperature dependence within the double-power-law (DPL) representation, which makes the dataset compatible with the HITRAN database. The temperature dependences cover the range from 20 to 1000 K, which includes the low temperatures relevant for the studies of the atmospheres of giant planets. The final outcome from our dataset is validated on highly accurate experimental spectra collected with cavity ring-down spectrometers. The methodology can be applied to many other molecular species important for atmospheric and planetary studies.

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Accurate wavenumber measurements for the S₀(0), S₀(1), and S₀(2) pure rotational Raman lines of D₂

Cited by 15 publications

References 24 publications

Ab initio investigation of the CO–N2 quantum scattering: The collisional perturbation of the pure rotational R(0) line in CO

Ab initio investigation of the CO–N2 quantum scattering: The collisional perturbation of the pure rotational R(0) line in CO

Rovibrational energy levels of the hydrogen molecule through nonadiabatic perturbation theory

The first comprehensive dataset of beyond-Voigt line-shape parameters from ab initio quantum scattering calculations for the HITRAN database: He-perturbed H2 case study

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