title: The rate of the reaction between CN and C2H2 at interstellar temperatures.
abstract: The rate coefficient for the important interstellar reaction between CN and C2H2 has been calculated as a function of temperature between 10 and 300 K. The potential surface for this reaction has been determined through ab initio quantum chemical techniques; the potential exhibits no barrier in the entrance channel but does show a small exit channel barrier, which lies below the energy of reactants. Phase-space calculations for the reaction dynamics, which take the exit channel barrier into account, show the same unusual temperature dependence as determined by experiment, in which the rate coefficient at first increases as the temperature is reduced below room temperature and then starts to decrease as the temperature drops below 50-100 K. The agreement between theory and experiment provides strong confirmation that the reaction occurs appreciably at cool interstellar temperatures.
authors.affiliation: Molecular Research Institute, Palo Alto, CA 94304, USA. woon@hecla.molres.org
authors.forename: D E
authors.initials: DE
authors.lastname: Woon
authors.forename: E
authors.initials: E
authors.lastname: Herbst
mesh_terms: D000114:Acetylene / Q000737:chemistry*; D055580:Astronomical Phenomena; D001256:Astronomy; D003198:Computer Simulation; D003486:Cyanides / Q000737:chemistry*; D005118:Extraterrestrial Environment; D005609:Free Radicals / Q000737:chemistry; D008433:Mathematics; D008956:Models, Chemical; D008958:Models, Molecular; D011789:Quantum Theory; D013696:Temperature; D013816:Thermodynamics
chemical_list: D003486:Cyanides; D005609:Free Radicals; D000114:Acetylene