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Astron. Astrophys. 333, 1007-1015 (1998)

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An extensive ab initio study of the C [FORMULA] + NH3 reaction and its relation to the HNC/HCN abundance ratio in interstellar clouds

D. Talbi 1 and Eric Herbst 2

1 Laboratoire d'Etude Theorique des Milieux Extrêmes, Ecole Normale Supérieure, 24 rue Lhomond, F-75005 Paris, France
2 Departments of Physics and Astronomy, The Ohio State University, Columbus, OH 43210, USA

Received 18 July 1997 / Accepted 28 January 1998


The hypothesis that the C [FORMULA] + NH3 [FORMULA] CH2 N [FORMULA] + H reaction contributes to an HNC/HCN abundance ratio greater than unity in dark interstellar clouds has been tested using ab initio quantum chemical techniques. The hypothesis is based on the argument that a significant fraction of the ion product is the metastable H2 NC [FORMULA] isomer of [FORMULA] geometry, rather than the linear HNCH [FORMULA] structure, and that the metastable isomer subsequently recombines with electrons to form HNC preferentially. Our extensive ab initio study of the ground and excited surfaces for the C [FORMULA] + NH3 reaction shows, however, that this is most probably not the case. We find that the lowest energy path for reaction does lead initially to the formation of the metastable isomer in its ground singlet state, but that this product can then isomerize into the ground electronic state ([FORMULA]) of the linear HCNH [FORMULA] form. Dynamics calculations show that the isomerization destroys 97-98% of the product H2 NC [FORMULA] ion. We also follow excited potential energy surfaces which lead to the excited (3 B2) electronic state of H2 NC [FORMULA], a state which does not interconvert to the linear ion. However, the potential energy surfaces exhibit barriers on the paths to formation of H2 NC [FORMULA] (3 B2). We conclude that the H2 NC [FORMULA] isomer is a minor product of the C [FORMULA] + NH [FORMULA] CH2 N [FORMULA] + H reaction.

Key words: ISM: abundances – ISM: molecules – molecular data – molecular processes

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© European Southern Observatory (ESO) 1998

Online publication: April 28, 1998