Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 155, Issue 23, Pages -Publisher
AIP Publishing
DOI: 10.1063/5.0075929
Keywords
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Funding
- University of Bologna (RFO funds)
- Italian Space Agency (ASI) [2019-3-U.0]
- Institut Universitaire de France
- program National Physique et Chimie du Milieu Interstellaire (PCMI) of CNRS/INSU
- INC/INP
- CEA
- CNES
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This study aims to provide improved scattering parameters for the HCO+ and He collisional system, validate the accuracy of the methodology used for potential well calculation, and derive pressure broadening and shift coefficients for rotational transitions of HCO+ through solving close-coupling scattering equations.
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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