Characterization of state-resolved transport for O+O₂ collisions

This work outlines a technique to obtain transport collision integrals within the state to state (StS) framework, from potential energy surfaces. This method is used to compute state-resolved collisional transport quantities for the O+O₂ system, based on the Varandas and Pais potential energy surface (PES).¹ The potential governing the interaction of O and O₂ at different levels of vibrational excitation is extracted, and scattering angles are computed for each case. The scattering angles are then used to compute the transport cross-sections from which the StS O+O₂ collision integrals may be obtained. The relative orientation between the atom and molecule is assumed to be fixed during a collision event, and collision integrals are averaged over all possible orientations. This work presents the StS diffusion cross-section as a function of relative translational energy. It is found that the scattering angles change significantly with vibrational excitation of O₂. The nature of the variation is also influenced by the relative translational energy of the colliding particles.