Authors: Hong, Qizhen; Bartolomei, Massimiliano; Pirani, Fernando; Sun, Quanhua; Coletti, Cecilia
Journal: JOURNAL OF CHEMICAL PHYSICS
Publication date: 2025/03/21
DOI: 10.1063/5.0255380
Abstract: Complete datasets of rate coefficients for the vibrational quenching of molecular nitrogen by collision with electronically excited atomic oxygen O(D-1) over a wide temperature range are calculated for the first time. Such data are important ingredients in the modeling of non-local thermal equilibrium conditions that characterize the atmosphere, media of astronomical interest, and cold and hot plasmas, where O(D-1), also formed when O-2 molecules break, represents a significant fraction of the gas mixture. To this end, we developed analytical potential energy surfaces (PESs) for the (1)Pi and (1)Delta electronic states of the N-2-O(D-1) system to accurately describe the interaction in the long, medium, and first repulsive range of intermolecular distances, the most effective regions in inelastic collisions under a variety of conditions of interest. The derived PESs are used to calculate the vibration-to-translation (V-T) and vibration-to-electronic (V-E) energy transfer rates by mixed quantum-classical dynamics and by the Landau-Zener formulation, respectively. In addition, the datasets are extended to cover the entire N-2 vibrational ladder by using the Gaussian process regression. The results show that at low temperatures, where V-E relaxation dominates, N-2 vibrational quenching by O(D-1) collisions is faster than by O(P-3) collisions.
