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Article Dans Une Revue Journal of Chemical Physics Année : 2011

Accurate time dependent wave packet calculations for the N plus OH reaction

Résumé

We present accurate quantum calculations of state-to-state cross sections for the N + OH → NO + H reaction performed on the ground 3A′′ global adiabatic potential energy surface of Guadagnini et al. [J. Chem. Phys. 102, 774 (1995)]. The OH reagent is initially considered in the rovibrational state v = 0, j = 0 and wave packet calculations have been performed for selected total angular momentum, J = 0, 10, 20, 30, 40,…,120. Converged integral state-to-state cross sections are obtained up to a collision energy of 0.5 eV, considering a maximum number of eight helicity components, Ω = 0,…,7. Reaction probabilities for J = 0 obtained as a function of collision energy, using the wave packet method, are compared with the recently published time-independent quantum mechanical one. Total reaction cross sections, state-specific rate constants, opacity functions, and product state-resolved integral cross-sections have been obtained by means of the wave packet method for several collision energies and compared with recent quasi-classical trajectory results obtained with the same potential energy surface. The rate constant for OH(v = 0, j = 0) is in good agreement with the previous theoretical values, but in disagreement with the experimental data, except at 300 K.
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Dates et versions

hal-00749089 , version 1 (06-11-2012)

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  • HAL Id : hal-00749089 , version 1

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N. Bulut, O. Roncero, M. Jorfi, P. Honvault. Accurate time dependent wave packet calculations for the N plus OH reaction. Journal of Chemical Physics, 2011, 135 (10), pp.104307. ⟨hal-00749089⟩
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