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Article Dans Une Revue Journal of Chemical Physics Année : 2021

An improved study of HCO+ and He system: Interaction potential, collisional relaxation, and pressure broadening

Résumé

In light of its ubiquitous presence in the interstellar gas, the chemistry and reactivity of the HCO+ ion requires special attention. The availability of up-to-date collisional data between this ion and the most abundant perturbing species in the interstellar medium is a critical resource in order to derive reliable values of its molecular abundance from astronomical observations. This work intends to provide improved scattering parameters for the HCO+ and He collisional system. We have tested the accuracy of explicitly correlated coupled-cluster methods for mapping the short- and long-range multi-dimensional potential energy surface of atom-ion systems. A validation of the methodology employed for the calculation of the potential well has been obtained from the comparison with experimentally derived bound-state spectroscopic parameters. Finally, by solving the close-coupling scattering equations, we have derived the pressure broadening and shift coefficients for the first six rotational transitions of HCO+ as well as inelastic state-to-state transition rates up to j = 5 in the 5-100 K temperature interval.
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Dates et versions

hal-03510949 , version 1 (07-01-2022)

Licence

Paternité - Pas d'utilisation commerciale

Identifiants

Citer

F. Tonolo, L. Bizzocchi, M. Melosso, François Lique, L. Dore, et al.. An improved study of HCO+ and He system: Interaction potential, collisional relaxation, and pressure broadening. Journal of Chemical Physics, 2021, 155 (23), pp.234306. ⟨10.1063/5.0075929⟩. ⟨hal-03510949⟩
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