Journal of Physical Chemistry A, Vol.107, No.7, 1055-1065, 2003
A quasiclassical trajectory study of the multichannel H(1)+H(2)BO -> BO+H-2, H(1)BO+H(2), HOB+H reaction
The dynamics of the multichannel H(1) + H(2)BO --> BO + H-2, H(1)BO + H(2), HOB + H reaction has been studied by quasiclassical trajectory calculations on an analytical potential energy surface, which was previously used to analyze the dynamics of the BO + H-2 reaction. The results reported here include integral and differential cross-sections, product angular distributions, and energy disposal for the H(2)BO molecule in the vibrational ground state (0,0,0) at 300 K of rotational temperature. Considering BH and BO stretching and bending excitations as well as several rotational temperatures, the influence of vibrational and rotational energies on reactivity was also analyzed. For the title reaction, three channels are open at the highest energies considered. There is a sharp increase in the reaction cross-section yielding H(1)BO + H(2) with the translational energy once this product channel becomes open. The overall reactivity depends on the initial energy type. Results for the forward H + HBO reaction are discussed and, when possible, compared with those for the BO + H-2 reverse reaction.