State-based transport and scattering properties for the O + O2 system

A methodology is outlined for computing state-resolved transport collision integrals from potential energy surfaces (PES). This method is then applied to the O+O2 system to compute the vibrational state to state (StS) collisional transport quantities based on the Varandas and Pais PES [1] and the recent ab initio surfaces developed by Varga et al. [2]. State-based potentials that describe the interaction of an O atom with an O2 molecule at a particular vibrational level is extracted from the Varandas and Pais PES and the singlet 1 1 A′ surface by Varga et al., and are used to compute StS scattering profiles. Using these scattering results, StS diffusion cross-sections and the state-based Ω(1,1) collision integrals are computed for the two PESs used in this study. The cross-sections and collision integrals showed a dependence on the vibrational state of the O2 molecule. Further, differences were also observed in these transport collisional properties for the two PESs considered.