Estudo quase-clássico da colisão entre dois radicais NH

Abstract

In this work the dynamics of the reactive collision between two radicals NH was studied. For this, the methodology of the quasiclassical trajectories (QCT) as implemented in the MERCURY code and a potential global energy surface for the N2H2 was used, in order to study the Section and the role of rotational energy in the system. The most likely reaction for collision NH+NH is N2+H+H; the cross section presented atypical behavior with the presence of two formation mechanisms: capture and barrier. The collision reactivity decreases with increasing rotational energy, increasing the quantum number of one or both radicals, and the rate constant has a maximum for a given temperature. The main attributes of these molecular collisions are discussed and compared with the information available in the literature.