Accurate integral cross sections for the H + CO2 → OH + CO reaction

Abstract A full-dimensional quantum dynamics calculation has been carried out to yield the coupled-channel reaction probabilities with total angular momentum J up to 60 for the H + CO 2  → OH + CO reaction on the PIP-NN PES potential energy surface. Well converged integral cross section (ICSs) for collision energy up to 2.4 eV were obtained for the ground initial state. As compared with previous study, it is found that the CS approximation substantially underestimated ICSs, which is inadequate for the title reaction. In addition, the agreement between QM and QCT ICSs is quite satisfactory, indicating that the QCT method is rather accurate on describing dynamics of this complex-forming reaction.