Trajectory studies of S + O2 and O + S2 collisions

Abstract

Quasi-classical trajectory calculations have been carried out using recently derived potential-energy functions for the reactions S(³P)+ O₂(³Σ^–_g)→ SO(³Σ^–)+ O(³P)(1) and O(³P)+ S₂(²Σ^–_g)→ SO(³σ^–)+ S(³P). (2). The temperature-averaged rate constant calculated for reaction (1) is in good agreement with experiment and that for reaction (2) is a factor of three higher, but there are reasons to believe the experimental result is too low by this factor. Both reactions occur mainly via the formation of complexes, and for reaction (1) this initially has the structure SOO which converts to OSO before dissociation. Reaction (2) is simpler, as the initially formed SSO is also the dissociating complex.