QUANTUM-MECHANICAL TREATMENT OF THE H-2--]H+H2O REACTIONS - CALCULATIONS OF CROSS-SECTIONS AND RATE CONSTANTS(OH[)

A quantum mechanical study for the reactive HHOH system is reported. C ross sections for the two possible reaction routes, namely the interac tion of the two diatoms to form an atom-triatom and the reversed proce ss, i.e. the interaction of an atom-triatom to form two diatoms, were calculated. The numerical treatment was carried out in the reagent's a rrangement channel only employing negative imaginary potentials and, t herefore, transformations of coordinates between different arrangement channels were avoided. To solve the Schrodinger equation we employed the infinite-order sudden approximation which was found to yield relev ant results. The calculated cross sections and rate constants were com pared with experiment and with other numerical results. In particular the cross sections for the diatom-diatom case were in reasonable agree ment with accurate results.