Thermal Rate Constants of the O2+N ! NO+O Reaction Based on the 2A0 and 4A00 Potential Energy Surfaces
by
Bose, D. and G.V. Candler
in
Journal of Chemical Physics, Vol. 107, No. 16, pp. 6136-6145, 22 Oct., 1997.
Category: Journal Article
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Abstract:
A detailed quasiclassical trajectory study of the O2+N-->NO+O reaction is performed based on ab initio potential-energy surfaces of the 2A[prime] and 4A[prime] states. The study is aimed at generating a database of thermally averaged and O2 state-specific rate constants needed for accurate simulations of NO kinetics in high-temperature flow processes. The rate constants obtained show good agreement with the available experimental data and with other quasiclassical trajectory calculations. It is found that the reactant internal energy of the O2+N-->NO+O reaction is less effective in enhancing the rate than in theN2+O-->NO+N reaction. An analysis of the product vibrational energy shows that NO formed by theO2+N-->NO+O reaction has a non-Boltzmann distribution. It is also found that the most populated NO vibrational level is determined by the reactant vibrational energy, while the terminal slope of the NO vibrational distribution is a strong function of the reactant translational temperature.
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