Isotope exchange reactions involving HCO+ with CO: A theoretical approach
1 Université Paris-Est, Laboratoire Modélisation et Simulation Multi Echelle, MSME UMR 8208 CNRS, 5 bd Descartes, 77454 Marne-la-Vallée, France
2 LERMA, Observatoire de Paris, PSL Research University, CNRS, Sorbonne Universités, UPMC Univ. Paris 06, 92190 Meudon, France
Received: 29 May 2017
Accepted: 6 July 2017
Aims. We aim to investigate fractionation reactions involved in the 12C/13C, 16O/18O, and 17O balance.
Methods. Full-dimensional rovibrational calculations were used to compute numerically exact rovibrational energies and thermal equilibrium conditions to derive the reaction rate coefficients. A nonlinear least-squares method was employed to represent the rate coefficients by analytic functions.
Results. New exothermicities are derived for 30 isotopic exchange reactions of HCO+ with CO. For each of the reactions, we provide the analytic three-parameter Arrhenius-Kooij formula for both the forward reaction and backward reaction rate coefficients, that can further be used in astrochemical kinetic models. Rotational constants derived here for the 17O containing forms of HCO+ may assist detection of these cations in outer space.
Key words: ISM: general / ISM: molecules / ISM: abundances
© ESO, 2017