Journal of Physical Chemistry A, Vol.118, No.51, 12080-12088, 2014
Energy Disposal and Thermal Rate Constants for the OH plus HBr and OH plus DBr Reactions: Quasiclassical Trajectory Calculations on an Accurate Potential Energy Surface
We report reaction cross sections, energy disposal, and rate constants for the OH + HBr <- Br + H2O and OH + DBr -> Br + HDO reactions from quasiclassical trajectory calculations using an ab initio potential energy surface [de Oliveira-Filho, A. G. S.; Ornellas, F. R.; Bowman, J. M. J. Phys. Chem. Lett. 2014, 5, 706-712]. Comparison with available experiments are made and generally show good agreement.