Theoretical Study of the Metal Oxidation Reaction Ti + O2 → TiO + O: Ab Initio Calculation of the Potential Energy Surface and Classical Trajectory Analysis

Abstract

The oxidation reaction of the ground-state Ti(3F) by the O2 molecule has been studied theoretically. The 11A‘ and 13A‘ global potential energy surfaces (PESs) were calculated at the multireference configuration interaction level. The analytical PES for the 11A‘ state is constructed on the basis of about 700 ab initio energies. Quasi-classical trajectory calculations are performed to obtain the product translational, rotational, and vibrational energy distributions as well as the lifetime of the collision complex. The primary reaction mechanism is assigned to the inserted/fast dissociation mechanism because the lifetime of the collision complex is short. The relative translational and rotational energy distributions are slightly hotter than those from the statistical prediction, reflecting a short-lived collision complex.