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This work presents a detailed investigation of the energy transfer anddissociation mechanisms in$\text{N}_2(\text{X}^1\Sigma_g^+)$+$\text{O}({}^3\text{P})$ and$\text{NO}(\text{X}^2\Pi)$+$\text{N}({}^4\text{S})$ systems usingrovibrational-specific quasi-classical trajectory (QCT) and master equationanalyses. The complete set of state-to-state kinetic data, obtained via QCT,allows for an in-depth investigation of the Zel'dovich mechanism leading to theformation of $\text{NO}$ molecules at microscopic and macroscopic scales. Themaster equation analysis demonstrates that the low-lying vibrational states of$\text{N}_2$ and $\text{NO}$ have dominant contributions to the $\text{NO}$formation and the corresponding extinction of $\text{N}_2$ through the exchangeprocess. For the considered temperature range, it is found that while nearly50% of the dissociation processes for $\text{N}_2$ and $\text{NO}$ occurs inthe molecular quasi-steady-state (QSS) regime, the amount of the Zel'dovichreaction is zero. Using the QSS approximation to model the Zel'dovich mechanismleads to an overestimation of $\text{NO}$ production by more than a factor of 4in the high-temperature range. The breakdown of this well-known approximationhas profound consequences for the approaches that heavily rely on the validityof QSS assumption in hypersonic applications. The investigation of therovibrational state population dynamics reveals substantial similarity amongdifferent chemical systems for the energy transfer and the dissociationprocesses, providing promising physical foundations for the use ofreduced-order strategies to other chemical systems without significant loss ofaccuracy.

the journal of physical chemistry. a/the journal of physical chemistry. a.

Rovibrational-Specific QCT and Master Equation Study on  $\text{N}_2(\text{X}^1\Sigma_g^+)$+$\text{O}({}^3\text{P})$ and  $\text{NO}(\text{X}^2\Pi)$+$\text{N}({}^4\text{S})$ Systems in High-Energy  Collisions