DYNAMICS OF O + O3 REACTION ON A NEW POTENTIAL ENERGY SURFACE FOR GROUND-TRIPLET TETRAOXYGEN: SPECTATOR BOND MECHANISM REVISITED

Abstract

We report a dynamics study of the reaction [Formula: see text] using an improved double many-body expansion (DMBE II) potential energy surface for the ground triplet state of O 4. Values of the calculated cross section, vibrational and rotational distributions, as well as thermal rate coefficient as a function of temperature are given. While some discrepancy with experiment is found in the rotational distribution of the product O 2 molecules with vibrational quantum number v = 12, the agreement is quite good for the thermal rate coefficient over the whole range of temperatures where theory and experiment overlap. No breakdown of a previously suggested spectator bond mechanism is observed. Reasons to support such an evidence are given from ab initio calculations by looking at the variation of the energy and calculated bond distances as a function of the intrinsic reaction coordinate along the products channel.