Reassessment of the 4N+2CH3 ground state reaction by quantum chemistry methods Original Research Article

The 4N+2CH3 ground-state reaction involved in the chemistry of planetary atmospheres has been investigated by several high-level quantum chemistry computation methods of molecular orbital and density functional types. Attention has been drawn to space and symmetry constraints, convergence of the energy differences computed with respect to the size of the basis set and the nature of the correlation treatment. The reaction enthalpy has been estimated to −40 kcal/mol and the activation energy for triplet methyl nitrene 3NCH3 decomposition to 37 kcal/mol, with error bars of about 5%.