Research Projects

The nitrogen exchange reaction (N,N?) is a classic example of complex nonadiabaticity. This reaction involves the collision between the ground and excited states of the nitrogen atom and molecule. Initially, N(²D) + N? reactants are in the doublet state and end up in the quartet state to form N(?S) + N? products through a crossing between the quartet and doublet states. Although it may appear as a simple two-state problem, it is, in fact, a five-state problem, with four states (1²A', 2²A', 1²A", 2²A") correlating to N(²D) + N?, and the fifth state (1?A") correlating to N(?S) + N?. However, we can reduce the five-state problem to a three-state problem by diabatizing the other two surfaces. By doing so, we can achieve two diabatic surfaces of the doublet-state (1²A'-2²A' and 1²A"-2²A") and a third corresponding to the quartet-state, resulting in a triple-sheeted surface. This surface can then be used to study the intricate nitrogen exchange reaction through quantum dynamics. The previous calculations on this reaction were majorly classical in nature. Hence we intend to study the nitrogen exchange reaction through quantum dynamics and expose interesting nonadiabatic effects.