Abstract
The dynamics of the CH+N2(X 1Σ+g)→HCN+N(4S) reaction is studied theoretically for the first time. A simple two-dimensional model is developed, treating the reaction dynamics on the doublet and on the quartet Born–Oppenheimer surfaces of CHN2 by exact quantum mechanics and the coupling between the two electronic states within first-order perturbation theory. Summation over total angular momentum states is carried out within the J-shifting approximation and the Boltzmann rate constant is computed over the temperature range of interest for combustion T≲1700 K. The reaction probability exhibits a rich resonance pattern, manifesting the existence of long-lived quasibound intermediate states on both the doublet and the quartet surfaces. These resonances affect the dynamics profoundly, being the driving force behind the spin-changing reaction. The thermal rate constant increases with temperature in an Arrhenius type fashion and in qualitative agreement with high-temperature experiments.
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