Cross-sections for O 2  + N system using the QCT method

State-to-State Transition Study of the Exchange Reaction for N(4S) and O2(X3Σg−) Collision by Quasi-Classical Trajectory

“…35 Figure 1 shows that on the 2 A′ and 4 A′ PESs, the total ECS as a function of the relative translational energy is in close agreement with previously published results. 8,22,36 When the relative translational energy reaches the energy threshold (0.18 eV when ν = 0 and j = 8 on the 2 A′ PES, as given by Bose and Candler 8 ), the value of σ r (ν, j, and E c ) shows a trend of rapid rise with the increase in E c , while the value of σ r (ν, j, E c ) gradually becomes stable and saturated at a higher relative translational energy.…”

“…Sayoś et al 19 studied the forward and backward reactions using a variational transition-state theory with a microcanonical optimized multidimensional tunneling correction, which agreed well with the experimental data in the temperature range of 300− 5000 K. He et al 20 calculated the thermal rate coefficients of reaction 1 at translational temperatures of 300−10000 Esposito et al 21 used a quasi-classical method to study the relationship between the rovibrational state of the O 2 molecule and the variation of the relative energy of the scattering cross section with v = 0 and j = 1. Mankodi et al 22 reported the exchange cross section (ECS) and dissociation cross section of reaction 1 on the 2 A′ and 4 A′ PESs using the PES proposed by Sayoś et al Baulch et al 23 gave an expression for the rate of reaction 1 in the temperature range of 298−5000 K using the three-parameter Arrhenius equation: k(T) = 1.5 × 10 −14 T exp(−3270/T) cm 3 mol −1 s −1 ; the fitting error of this expression is Δlog k = ±0.12in the temperature range of 298−1000 K and Δlog k = ±0.3in the temperature range of 1000−5000 K, which is considered to be the best representation of the experimental data so far. However, when the atmosphere molecules are at high speed through large airflow, the reactant molecular vibrational energy and rotational energy are in non-Boltzmann distribution, under these conditions, the thermal rate coefficient becomes irrelevant, but the calculation of the rate coefficient of the specific rovibrational state is essential for fully simulating the reaction kinetics process.…”

Reaction of the N Atom with Electronically Excited O2 Revisited: A Theoretical Study

“…As mentioned above in Section , in view of the large number of computational works devoted to the R1 reaction, ,− there is no point in attempting to bring anything essentially new to the existing knowledge on the kinetics of this process. Therefore, within the present study, we will focus on the reactions of the N atom with the molecular oxygen excited to the metastable electronic state a 1 Δ g and b 1 Σ g + .…”

“…The reaction of the ground-state atomic nitrogen ( 4 S) with normal oxygen molecules is one of two principal elementary channels involved in the Zeldovich mechanism for high-temperature conversion of air N 2 to nitrogen oxides (NO x ), − while this mechanism, also known as the “thermal NO” one, underlies the complex chemical kinetic models describing the NO x pollutant emission from combustion or high-temperature industrial processes − and the nitrogen oxidation in re-entry flows. − The kinetics of the R1 process has been extensively studied for a long time, both experimentally (see for the low-, − elevated-, , and high-temperature measurements , ) and theoretically. ,− In addition, there are some available experimental − and theoretical data ,,− ,,,,,, on the nascent distribution of vibrationally excited NO­( v ) formed in the R1 reaction.…”

Dissociation cross sections and rates in O2 + N collisions: molecular dynamics simulations combined with machine learning

“…(1) Although thermal dissociation rates of this system have been calculated, to the authors' knowledge, the state-selected dissociation reaction has not been studied yet. [21][22][23][24][25] (2) Among these works, Torres E. et al 25 calculated the thermal dissociation rate coefficient based on all three PESs with the corresponding weight factors. On the other hand, the contribution of 6 A 0 PES to this reaction was also considered by approximation approaches rather than directly calculated in previous reports.…”