Quantum and Classical Dynamics of the N(2D) + N2 Reaction on Its Ground Doublet State N3(12A″) Potential Energy Surface.

Abstract

The initial state-selected dynamics of the N(2D) + N2(X1∑) → N2(X1∑) + N(2D) exchange reaction on its electronic ground doublet state N3(12A″) potential energy surface (PES) has been studied here by time-dependent quantum mechanics (TDQM) and quasi-classical trajectory (QCT) methods. Dynamical attributes such as total reaction probabilities, state-selected integral cross sections, and initial state-selected rate constants have been calculated. The presence of metastable quasi-bound complexes in the collision process is confirmed by substantial oscillatory structures in the reaction probability curves. Also, rotational excitations of reagent N2 on the reactivity have been examined by calculating the probabilities for the two-body rotational angular momentum up to j = 10. We conclude that the reagent rotational excitation increases the reactivity. The TDQM results are compared with QCT results.