Quasiclassical three-dimensional dynamics of the B + OH → BO + H reaction : dependence on the nature of the potential-energy surface

Abstract

A comparative study of the B(²P)+ OH(²Π) reaction dynamics has been carried out using two different Sorbie–Murrell fits to the potential-energy surface (PES) with angular (PES1) and linear (PES2) HOB minima, respectively.

It has been found that the integral cross-sections and rate constants are of the same order of magnitude, but higher for PES1. More significative differences arise in the product vibrational distributions (PVD), giving a maximum at v′= 0 for PES1 and a strong population inversion, peaking at v′= 14, for PES2. A further discussion of the detailed reaction mechanism is also presented.