Ab initio calculations of collisional line–shape parameters and generalized spectroscopic cross-sections for rovibrational dipole lines in HD perturbed by He

Abstract

Close-coupling calculations of generalized spectroscopic cross-sections • Ab initio investigation of pressure broadening and shift coefficients • Ab initio investigation of Dicke parameters• Data for electric dipole R (j=0-5) and P (j=1-6) lines for purely rotational transitions, fundamental band and first four overtonesHighlights for Ab initio calculations of collisional line-shape parameters and generalized spectroscopic cross-sections for rovibrational dipole lines

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

“…117. 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.…”

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

“…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].…”

“…The influence of the centrifugal distortion (the J dependence of the radial coupling terms) was usually neglected in the scattering calculations for the rovibrational transitions [15,26], as it was suggested that this effect might be masked due to the large contribution from the vibrational dephasing [46]. However, it was shown recently [61,64] that if one aims for sub-percent accuracy of the line-shape parameters, the centrifugal distortion of the potential energy surface must be taken into account. Therefore, the J-dependence of the radial coupling terms A ξ,v,J,v,J (R) was included in the following analysis.…”

Fully quantum calculations of O2–N2 scattering using a new potential energy surface: Collisional perturbations of the oxygen 118 GHz fine structure line

“…15,16,20,21,28 The O 2 -N 2 collisional system plays a benchmark role for studying the transitions occurring within single rotational levels of atmospheric molecules, the results of such studies being important for accurate modelling and calculations of ab initio line parameters for systems of atmospheric interest in Earth as well as exoplanetary studies, and populating the spectroscopic databases with high-accuracy theoretical results. So far, in this context, extensive ab initio quantum-scattering calculations of the line-shape parameters were performed for the simple systems of He-perturbed H 2 [29][30][31][32][33] and HD 34,35 , which are relevant for the atmospheres of Solar System gas giants and some types of exoplanets. Recently, these results were used to generate comprehensive beyond-Voigt line-shape parameter dataset for these two systems 36,37 that are consistent with the HI-TRAN double-power-law representation.…”