HBO osculating complex in the B(2P)+ OH(2Π) reaction

Abstract

The dynamics of the B(²P)+ OH(²Π) reaction have been investigated by means of the quasiclassical trajectory approach, using a reasonable potential-energy surface model derived from theoretical information at the MP3/6-31G**//HF/6-31G** level. The properties analysed can be interpreted on the basis of the main topological features of the potential-energy surface used. Reaction was found to occur via two possible mechanisms: (a) the boron atom inserts into the O—H bond to form a collision complex which subsequently breaks apart, and (b) the boron atom abstracts the oxygen atom from the OH molecule, the former mechanism being much more reactive than the latter. At low collision energies, a collision complex is formed whose lifetime is less than the rotational period, but as the collision energy increases, a transition to the formation of a more long-lived complex occurs.