Fine-structure excitation of CCS by He: Potential energy surface and scattering calculations

Author:

Godard Palluet A.1ORCID,Lique F.1ORCID

Affiliation:

1. Université de Rennes 1, CNRS, IPR (Institut de Physique de Rennes)—UMR 6251 , F-35000 Rennes, France

Abstract

The fine structure excitation of the interstellar CCS radical induced by collisions with He is investigated. The first potential energy surface (PES) for the CCS–He van der Waals complex is presented. It was obtained from a highly correlated spin unrestricted coupled cluster approach with single double and perturbative triple excitations. The PES presents two shallow minima of 31.85 and 37.12 cm−1 for the linear (He facing S) and the nearly T-shaped geometries, respectively. The dissociation energy of the complex was calculated and found to be D0 = 14.183 cm−1. Inelastic scattering calculations were performed using the close-coupling approach. Cross-sections for transitions between the 61 first fine structure levels of CCS were obtained for energy up to 600 cm−1 and rate coefficients for the 5–50 K temperature range were derived. This set of collisional data can be used to model CCS emission spectra in dark molecular interstellar clouds and circumstellar envelopes and enable an accurate determination of CCS abundance in these astrophysical media.

Funder

European Research Council

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Cited by 3 articles. 订阅此论文施引文献 订阅此论文施引文献,注册后可以免费订阅5篇论文的施引文献,订阅后可以查看论文全部施引文献

1. The effect of isotopic substitution on the excitation of CCS isotopologues in molecular clouds;Monthly Notices of the Royal Astronomical Society;2023-11-15

2. Collisional excitation of C2H and C2D by molecular hydrogen;Monthly Notices of the Royal Astronomical Society;2023-09-18

3. Synthesis strategies of metal-organic frameworks for CO2 capture;Microstructures;2023-08-10

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