Variational transition state calculation of the rate constants for the N(4Su)+O2(X  )→NO(X 2Π)+O(3Pg) reaction and its reverse between 300 and 5000 K

Quantum mechanical investigations of the N(S4)+O2(XΣg−3)→NO(XΠ2)+O(P3) reaction

“…The results on the 4 AЈ surface show a threshold of 0.62 eV which is the same as the wave packet calculations of Defazio et al who employed the 4 AЈ surface of Duff et al 30 Our results are somewhat smaller than those of Defazio et al for energies lower than 1.0 eV. The mixed quantum-classical ͑QC͒ results are obtained using an earlier 2 AЈ potential of Sayós et al 34 It is seen that the QC results are in reasonable agreement with the J-shifted quantum results, implying that the J-shifiting approximation is reliable for the present system. However, this does not affect the final rate coefficients because contributions from the 2 AЈ surface dominate for energies lower than 1.0 eV.…”

“…Reaction ͑1͒ has been the subject of a large number of experimental [17][18][19][20][21][22][23][24][25][26] and theoretical [27][28][29][30][31][32][33][34][35][36][37][38][39][40][41][42][43] investigations. The experimental studies have focused on two aspects: first, to evaluate thermal rate coefficients over a wide range of temperatures from 300 to 5000 K, 19,24,25 and second, to determine the rovibrational level populations of the NO͑͒ products.…”

Dynamics Study of the N(4S) + O2 Reaction and Its Reverse

“…Theoretically, the title reaction has been extensively studied by using the quasi-classical trajectory 16,[26][27][28][29][30] (QCT) method, variational transitional-state theory 20,31,32 (VTST), and quantum * Corresponding author. E-mail: varandas@qtvs1.qui.uc.pt.…”

The Reaction Probability and the Reaction Cross-section of N + O2 → NO + O Reaction Computed by the 6th-order Explicit Symplectic Algorithm

“…At the fixed initial condition set with the values of other variables selected by the Monte Carlo random sampling procedure, batches of 5,000 trajectories are run to compute the corresponding reaction probability of reaction (1). The reaction cross-section of reaction (1) can be determined by the equation, , (5) where is the maximal impact parameter, and are the numbers of reactive collisions and the total number of the computed trajectories at the initial condition set , respectively. is the value of b such that is zero for .…”

“…The elementary atmospheric reaction N( 4 S) + O2(X 3 Σg − ) → NO(X 2 Π) + O( 3 P), Δr = −32.09 kcal/mol (1) has been widely investigated in the Earth's atmospheric chemistry, infrared chemiluminescence and combustion chemistry. [1][2][3] From the theoretical point of view, many ab initio studies have been carried out about the ground energy surface (PES) of reaction (1), [4][5][6] where the complete active space self-consistent field calculation, the multi-reference contracted configuration interaction calculation and the density functional theory have often been employed. Based on these data of ab initio calculation, some analytical fits of the ground potential energy surface of reaction (1) have been constructed by means of the many-body expansion formalism.…”