Combined Crossed Beam and Theoretical Studies of the N(2D) + C2H4 Reaction and Implications for Atmospheric Models of Titan

The dynamics of the H displacement channels in the reaction N(D-2) + C2H4 have been investigated by the crossed molecular beam technique with mass spectrometric detection and time-of-flight analysis at two different collision energies (17.2 and 28.2 kJ/mol). The interpretation of the scattering results is assisted by new electronic structure calculations of stationary points and product energetics for the C2H4N ground state doublet potential energy surface. RRKM statistical calculations have been performed to derive the product branching ratio under the conditions of the present experiments and of the atmosphere of Titan. Similarities and differences with respect to a recent study performed in crossed beam experiments coupled to ionization via tunable VUV synchrotron radiation are discussed (Lee, S.-H.; et al. Phys. Chem. Chem. Phys. 2011, 13, 8515-8525). Implications for the atmospheric chemistry of Titan are presented.