ATMOSPHERIC CHEMISTRY OF TITAN - ABINITIO STUDY OF THE REACTION BETWEEN NITROGEN-ATOMS AND METHYL RADICALS

Ab initio calculations were performed on the reaction N + CH3 --> products. Optimized geometries have been calculated for all reactants, transition states, and products at the MP2/6-31G** level. Barriers and heats of reaction have been estimated by fourth-order Moller-Plesset perturbation theory with spin projection (PMP4(SDTQ)). Harmonic vibrational frequencies and zero-point energy corrections were calculated at the MP2/6-31G** level. The two-step process N(4S) + CH3 --> 3[CH3N] --> H2CN + H appears to be the most important channel in this reaction.