Quasiclassical State-Selected Trajectory Study of O + H3 + Reaction

We report the results of a quasiclassical trajectory study of the reaction of O + H3 +. In this study, action-angle fast Fourier transform methods are used (a) to prepare the H3 + reactants in specific vibrational states and (b) to analyze the vibrational states of the H2O+ products. There are two possible product channels for this reaction: (1) O + H3 + → OH+ + H2 (ΔE 1 = −57 kJ/mol) and (2) O + H3 + → H2O+ + H (ΔE 2 = −158 kJ/mol). Channel 1 is the predominant reaction channel even though channel 2 is 101 kJ/mol lower in energy. Channel 2 corresponds to the very unusual donation of a H2 + ion to a neutral species. Our results show the effects of H3 + vibrational state and O + H3 + collisional energy on the dynamics of the reaction. A detailed analysis of the product states and reaction mechanism for each product channel is presented.