화학공학소재연구정보센터
Journal of Chemical Physics, Vol.119, No.19, 10040-10047, 2003
Influence of collision energy on the N(D-2)+O-2 -> O(P-3)+NO reaction dynamics: A quasiclassical trajectory study involving four potential energy surfaces
The influence of collision energy (E-T) on the dynamics of the N(D-2)+O-2-->O(P-3)+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 (2)A', 3 (2)A', 1 (2)A", and 2 (2)A" PESs), and the nonadiabatic couplings between them were neglected. The dependence of the scalar and two-vector properties of the reaction with E-T 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 (2)A', 3 (2)A', and 2 (2)A" PESs, two different modes of reaction (abstraction and insertion) were observed to coexist for the 1 (2)A" 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 E-T (it accounts for about half of the reactivity above 0.5 eV). (C) 2003 American Institute of Physics.