A QCT study of the microscopic mechanisms proceeding via the ground PES of the O(1D)+H2 (X1Σg+)→OH(X2Π)+H(2S) reaction

The reaction was studied using the quasiclassical trajectory method and the surface developed by Schatz et al. Dynamical properties were calculated for the collision energy (E-C) distribution resulting from O(D-1) generated by photodissociation of O-3 at 266 nm ( = 0.074 eV), obtaining a good agreement with experiment. A little amount of the reactivity was due to an abstraction pathway, though the well-known insertion mechanism was the dominant one. Particular attention was paid to compare the dynamics of both mechanisms and to analyze the dynamical properties of the insertion mechanism in terms of the lifetime of the short-lived collision complex involved. (C) 2003 Elsevier B.V. All rights reserved.