The computation of hyperfine resolved cross sections and rate coefficients for open-shell molecules in collision with H-2 is a true methodological and numerical challenge. Such collisional data are however required to interpret astrophysical observations. We report the first hyperfine resolved rate coefficients for (de-)excitation of (CCH)-C-13 and (CCH)-C-13 isotopologues induced by collisions with para-H-2. These calculations have been performed using a recently published C2H-H-2 potential energy surface. Hyperfine resolved cross sections and rate coefficients between the first 98 energy levels of the two isotopologues were determined using a recoupling technique for temperatures ranging from 5 to 100 K. Significant isotopic substitution effects were found, showing the necessity of computing isotopologue specific collisional data. These rate coefficents have then been used in a simple radiative transfer modelling for typical molecular cloud conditions.
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INTA CSIC, CAB, Madrid 28850, SpainINTA CSIC, CAB, Madrid 28850, Spain
Daniel, F.
Dubernet, M-L
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LUTH UMR CNRS 8102, Observ Paris, F-92195 Meudon, France
Univ Paris 06, LPMAA UMR CNRS 7092, F-75252 Paris 05, FranceINTA CSIC, CAB, Madrid 28850, Spain
Dubernet, M-L
Grosjean, A.
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UMR CNRS 6213, Inst UTINAM, F-25010 Besancon, FranceINTA CSIC, CAB, Madrid 28850, Spain
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Univ Bologna, Dipartimento Chim Ind Toso Montanari, I-40136 Bologna, ItalyUniv Bologna, Dipartimento Chim Ind Toso Montanari, I-40136 Bologna, Italy