Authors: Hong, Qizhen; Sun, Quanhua; Pirani, Fernando; Valentin-Rodriguez, Monica A.; Hernandez-Lamoneda, Ramon; Coletti, Cecilia; Hernandez, Marta I.; Bartolomei, Massimiliano


Publication date: 2021/02/14

DOI: 10.1063/5.0041244

Abstract: A new spin-averaged potential energy surface (PES) for non-reactive O-2(Sigma g-3) + O-2(Sigma g-3) collisions is presented. The potential is formulated analytically according to the nature of the principal interaction components, with the main van der Waals contribution described through the improved Lennard-Jones model. All the parameters involved in the formulation, having a physical meaning, have been modulated in restricted variation ranges, exploiting a combined analysis of experimental and ab initio reference data. The new PES is shown to be able to reproduce a wealth of different physical properties, ranging from the second virial coefficients to transport properties (shear viscosity and thermal conductivity) and rate coefficients for inelastic scattering collisions. Rate coefficients for the vibrational inelastic processes of O-2, including both vibration-to-vibration (V-V) and vibration-to-translation/rotation (V-T/R) energy exchanges, were then calculated on this PES using a mixed quantum-classical method. The effective formulation of the potential and its combination with an efficient, yet accurate, nuclear dynamics treatment allowed for the determination of a large database of V-V and V-T/R energy transfer rate coefficients in a wide temperature range.