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.

An improved study of HCO+ and He system: Interaction potential, collisional relaxation, and pressure broadening / Tonolo F.; Bizzocchi L.; Melosso M.; Lique F.; Dore L.; Barone V.; Puzzarini C.. - In: THE JOURNAL OF CHEMICAL PHYSICS. - ISSN 0021-9606. - STAMPA. - 155:23(2021), pp. 234306.1-234306.9. [10.1063/5.0075929]

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

Tonolo F.;Bizzocchi L.
;
Melosso M.;Dore L.;Puzzarini C.
2021

Abstract

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.
2021
An improved study of HCO+ and He system: Interaction potential, collisional relaxation, and pressure broadening / Tonolo F.; Bizzocchi L.; Melosso M.; Lique F.; Dore L.; Barone V.; Puzzarini C.. - In: THE JOURNAL OF CHEMICAL PHYSICS. - ISSN 0021-9606. - STAMPA. - 155:23(2021), pp. 234306.1-234306.9. [10.1063/5.0075929]
Tonolo F.; Bizzocchi L.; Melosso M.; Lique F.; Dore L.; Barone V.; Puzzarini C.
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11585/868620
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