Quantum reactive scattering calculations of cross sections and rate constants for the N(2D)+O2(X 3Σg−)→O(3P)+NO(X 2Π) reaction

Time-dependent quantum wave packet calculations have been performed on the two lowest adiabatic potential energy surfaces (2 2A′ and 1 2A″) for the N(2D)+O2(X 3Σg−)→O(3P)+NO(X 2Π) reaction. The calculations have been carried out, on these recently published potential energy surfaces, using the real wave packet method together with a new dispersion fitted finite difference technique for evaluating the action of the radial kinetic energy operator. Reaction probabilities, corresponding to the O2 reactant in its ground vibrational-rotational state, have been calculated for both surfaces and for many different values of the total angular momentum quantum number (J), within the helicity decoupling approximation. The reaction probabilities associated with all other relevant J values have been interpolated, and to a smaller extent extrapolated, using a capture model, to yield probabilities as a function of energy. The probabilities have in turn been summed to yield energy dependent cross sections and then used to...

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