Quantum and Classical Dynamics of the N(D) + N Reaction on Its Ground Doublet State N(1A″) Potential Energy Surface.

The initial state-selected dynamics of the N(D) + N(X) → N(X) + N(D) exchange reaction on its electronic ground doublet state N(1A″) 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.