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Communication Dans Un Congrès Année : 2020

Ab initio quantum calculations of collisional effects in molecular spectra

Résumé

We present the methodology of obtaining the dataset of the beyond-Voigt line-shape parameters for spectroscopic databases from fully ab initio quantum-scattering calculations. It provides not only the pressure broadening and shift coefficients, but also their speed dependencies and the complex Dicke parameter. This approach is based on the calculations of the generalized spectroscopic cross section, resulting from the close-coupling equations solved for a given scattering system. The calculations were validated on accurate experimental spectra of the helium-perturbed hydrogen molecule.

Dates et versions

hal-03106139 , version 1 (11-01-2021)

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Citer

H. Jozwiak, Franck Thibault, N. Stolarczyk, P. Wcislo. Ab initio quantum calculations of collisional effects in molecular spectra. 31st International Conference on Photonic, Electronic and Atomic Collisions (ICPEAC), Jul 2019, Deauville, France. pp.132040, ⟨10.1088/1742-6596/1412/13/132040⟩. ⟨hal-03106139⟩
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