B(2P)+ H2O (X 1A1): a quasi-classical 3D trajectory calculation

Abstract

A quasi-classical 3D trajectory study of the B(²P)+ H₂O (X¹A₁) reaction, which has several possible exothermic reaction channels, has been carried out using an analytical single-valued Sorbie–Murrell-like function for the H₂BO doublet ground electronic state, where the reaction is supposed to take place adiabatically. In order to construct the analytical function, ab initio calculations have been carried out at the MP3/6-31G**//HF/6-31G** level for all diatomic and triatomic fragments, as well as for the tetra-atomic system. Several stationary points have been characterized on the ground tetra-atomic potential-energy surface, in good agreement with our previous semiempirical calculations. The dynamical study shows the formation of HOB, HBO and BO oxidation products. Total reaction cross-sections (S_R) for the different channels have been calculated at several initial conditions, showing that S_R increases with collision energy and that the HOB + H arrangement is more reactive than any other in the energy range studied. The influence of initial vibrational and rotational energies has been analysed at a collision energy of 25.0 kcal mol^–1.