Rate coefficients for the rotational de-excitation of OCS by collision with He

Zarate, Ximena

Abstract

Context. In typical molecular clouds, analyzing the physicochemical conditions with nonlocal thermodynamic equilibrium models requires knowledge of the collisional rate coefficients between the detected molecule and the most common colliders in the interstellar medium (ISM); for example H-2, He, and H. The OCS molecule has been widely observed in the ISM. However, the collision data available for this species were calculated using a potential energy surface (PES) that shows differences with surfaces presented recently.Aims. The main goal of this work is to report a new set of rate coefficients for the collision of OCS with He based on a new PES computed at a high level of theory.Methods. We developed an analytical PES using a large set of ab initio energies calculated using the coupled cluster with single, double, and perturbative triple excitations (CCSD(T)) method at the completed basis set limit for the OCS+He complex. We used this surface in close-coupling calculations, and computed a new set of collisional rate coefficients for OCS and He.Results. We compare the de-excitation rate coefficients with previously available data. Furthermore, we observe a |Delta j| = 1 propensity rule. Finally, we report a set of rate coefficients for the lower 39 rotational states of OCS, which is the largest set determined to date for this collision.

Más información

Título según WOS: Rate coefficients for the rotational de-excitation of OCS by collision with He
Título de la Revista: ASTRONOMY & ASTROPHYSICS
Volumen: 680
Editorial: EDP SCIENCES S A
Fecha de publicación: 2023
DOI:

10.1051/0004-6361/202348272

Notas: ISI