Stereodynamics study of the N(4S)+O2(X3Σg-)→O(3P)+NO(X2Π) reaction

The vector correlations between products and reagents for the chemical reaction N(S-4) + O-2(X-3 Sigma(-)(g)) -> O(P-3) + NO(X-2 Pi) are studied using quasiclassical trajectory (QCT) method at different collision energies on the lowest (2)A' and (4)A potential energy surfaces (PESs) given by Sayos et al. [ R. Sayos, C. Oliva, M. Gonzalez, J. Chem. Phys. 117 (2002) 670]. The results indicate that the rotational polarizations of product NO on the two PESs present different characters for different collision energies. The product rotational angular momentum j' is not only aligned, but also oriented along the direction perpendicular to the scattering plane on the two PESs. On the (2)A' PES, the product NO mainly tends to be scattered forward as the collision energy increases. And on the (4)A' PES the product displays a switch from the near isotropic scattering to the forward one with the increase of collision energy. At the same collision energy, the product rotational angular momentum is more strongly aligned on the (4)A' FOES than on the (2)A' PES. These differences arise from the different constructions of the two PESs. (c) 2006 Elsevier B.V. All rights reserved.