Role of the BO bond in the reaction dynamics of BO+H-2 -> HBO+H

Am extensive quasiclassical trajectory study of the dynamics of the title r eaction has been carried out on a six-dimensional, analytical potential ene rgy surface, with the goal of understanding the role of the BO bond. For th is purpose, trajectories for different hypothetical isotopes of the BO mole cule have been calculated, for selected rovibrational levels of the reactan ts, at low and moderate collision energies. For all these cases, a clear de parture from the BO bond spectator behaviour, as well as an unexpected role of hindered rotation normal modes at the transition state, is found. (C) 2 001 Elsevier Science BN. All rights reserved.