Decoding vibrational energy transfer in CO-O2 collisions: Vibrational state-to-state rate coefficient datasets on a...

Energy exchanges in collisions between carbon monoxide (CO) and molecular oxygen (O2) are investigated in this paper, and comprehensive datasets of state-to-state rate coefficients for vibration-to-vibration (V-V) and vibration-to-translation/rotation (V-T/R) energy transfer processes are obtained. The data are generated using a mixed quantum-classical (MQC) dynamical method on a newly developed potential energy surface, which is optimized against available experimental data and high-level ab initio calculations. The MQC dataset covers a broad temperature range from 100 to 5000 K, with additional extension through a Gaussian process regression technique to incorporate key V-T/R and near-resonant V-V processes, which include vibrational states of vCO up to 30, as well as the full vibrational ladder of O2 up to its dissociation limit. The results reveal the dominance of V-V kinetics at lower temperatures and the increasing importance of V-T/R processes at higher temperatures. The present dataset addresses a critical gap in the kinetic modeling of CO + O2 collisions in high-temperature gaseous environments.