State-Specific Dynamic Study of the Exchange and Dissociation Reaction for O(3P) and O2 (3Σg-) Collision by Quasi-Classical Trajectory

Present work studies the dynamical properties of the O + O-2 collision by the quasi-classical trajectory method on the double many-body expansion potential energy surface. Our study includes both the exchange and dissociation reactions. For different rovibrational levels of O-2, the integral cross-sections (ICSs) distributions of both channels as a function of translational energy were obtained in a range of collision energy from 0.1 to 30 eV, and the dissociation rate was calculated in the temperature range of 1000-20000 K. Appreciable differences are found for the excitation functions between the two channels as expected for the dissociation with no barrier and exchange having a small barrier. The initial collision energy and vibrational excitation both play an enormous role in the ICSs for both channels, while the rotational excitation of the reagent has a weak effect on it. The results show that vibrationally excited states have some contribution to the dissociation rate.

Automated summary

This study investigates the dynamical properties of O + O-2 collision using the quasi-classical trajectory method. The results show that rotational and vibrational excitations have significant effects on the integral cross-sections, while rotational excitation of the reagent has a weak effect. Vibrationally excited states contribute to the dissociation rate.