A reduced dimensionality QM study of the BO+H2→HBO+H reaction: tunneling in polyatomic reactions

We report in the present Letter a three-dimensional, quantum mechanical, infinite order sudden approximation (IOSA) study of the H2+BO combustion reaction using a recently reported, six-dimensional potential energy surface (PES) for the adiabatic ground electronic state H2BO. Total reactive probabilities, cross-sections and rate constants are thus computed. These last ones compare relatively well with the experimental data, the agreement being much more improved with regard to previous quasi-classical trajectories (QCT) predictions. Furthermore, it is found that computed reactive cross-sections by both models compare well only beyond a translational energy of 0.8 eV.