Quantum mechanical treatment of the H2 + OH ⇔ H + H reactions. Calculations of cross sections and rate constants

A quantum mechanical study for the reactive HHOH system is reported. Cross sections for the two possible reaction routes, namely the interaction of the two diatoms to form an atom-triatom and the reserved process, i.e. the interaction of an atom-triatom to form two diatoms, were calculated. The numerical treatment was carried out in the reagentʹs arrangement channel only employing negative imaginary potentials and, therefore, transformations of coordinates between different arrangement channels were avoided. To solve the Schrِdinger equation we employed the infinite-order sudden approximation which was found to yield relevant results. The calculated cross sections and rate constants were compared with experiment and with other numerical results. In particular the cross sections for the diatom-diatom case were in reasonable agreement with accurate results.