D. Bose et Gv. Candler, THERMAL RATE CONSTANTS OF THE O-2-]NO+O REACTION-BASED ON THE (2)A' AND (4)A' POTENTIAL-ENERGY SURFACES(N), The Journal of chemical physics, 107(16), 1997, pp. 6136-6145
A detailed quasiclassical trajectory study of the O-2+N --> NO+O react
ion is performed based on ab initio potential-energy surfaces of the (
2)A' and (4)A' states. The study is aimed at generating a database of
thermally averaged and O-2 state-specific rate constants needed for ac
curate simulations of NO kinetics in high-temperature flow processes.
The rate constants obtained show good agreement with the available exp
erimental data and with other quasiclassical trajectory calculations.
It is found that the reactant internal energy of the O-2+N --> NO+O re
action is less effective in enhancing the rate than in the N-2+O --> N
O+N reaction. An analysis of the product vibrational energy shows that
NO formed by the O-2+N --> NO+O reaction has a non-Boltzmann distribu
tion. It is also found that the most populated NO vibrational level is
determined by the reactant vibrational energy, while the terminal slo
pe of the NO vibrational distribution is a strong function of the reac
tant translational temperature. (C) 1997 American Institute of Physics
.