B(2P)+ H2O (X1A1): 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 (SR) for the different channels have been calculated at several initial conditions, showing that SR 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.