Influence of the collision energy on the N(2D) + O2 → O(3P) + NO reaction dynamics. A QCT study involving four potential energy surfaces

Abstract

The influence of collision energy (ET) on the dynamics of the N(2D) + O2 → O(3P) + NO atmospheric reaction was studied by means of the quasiclassical trajectory method. The four lowest potential energy surfaces (PESs) involved in the process were used in the calculations (2 2A', 3 2A', 1 2A' and 2 2A' PESs), and the nonadiabatic couplings between them were neglected. The dependence of the scalar and two-vector properties of the reaction with ET was analyzed. Moreover, the different modes of reaction taking place were investigated. Although only one type of microscopic mechanism (abstraction) was found for the 2 2A', 3 2A' and 2 2A' PESs, two different modes of reaction (abstraction and insertion) were observed to coexist for the 1 2A' PES. For this PES, the abstraction mechanism is the most important one at room temperature, while the insertion mechanism increases its contribution to reactivity with ET (it accounts for about half of the reactivity above 0.5 eV).