Quantum mechanical investigation of N + N 2 collision: state-to-state non-reaction and exchange reaction probabilities and rate constants

Abstract We present a state-to-state dynamical calculation on the exchange reaction N + N 2 → N 2 + N and the non-reaction N + N 2 → N + N 2 based on the potential energy surface published by Mankodi et al . The calculation is performed using the time-independent quantum reaction scattering program. The reactivity of both reaction processes is discussed by reaction properties of vibrational quantum numbers v = 0–3 and rotational quantum numbers j = 0–32 (such as cumulative reaction probability, state-to-state reaction probabilities, and cross sections of N exchange, state-to-state rate constants for both reactions). The threshold energy of the exchange reaction can decrease with the decrease of vibrational excitation or the increase of rotational excitation. By using the J-shifting approximation, rate constants are reported for both reactions. The comparison of the presented total rate constant of the N + N 2 exchange reaction with the previous results shows that the quantum effect is not negligible at low temperatures. For the exchange reaction, the rate constant at 500 K decreases by about 10 orders of magnitude when the vibrational level of N 2 increases from 0 to 7, indicating that the rate constants are sensitive to the initial vibrational level of N 2 at low temperatures. For non-reactive collision, the rate constants have little effect on the initial ro-vibrational levels of N 2 at low temperatures.