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Título: | Accurate time dependent wave packet calculations for the N+ OH reaction |
Autor: | Bulut, Niyazi; Roncero, Octavio CSIC ORCID ; Jorfi, Mohamed; Honvault, Pascal | Fecha de publicación: | 2011 | Editor: | American Institute of Physics | Citación: | Journal of Chemical Physics 135: 104307 (2011) | Resumen: | 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 [J. Chem. Phys. 102, 774 (1995)10.1063/1.469191. 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, = 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. © 2011 American Institute of Physics. © 2011 American Institute of Physics. | URI: | http://hdl.handle.net/10261/57816 | DOI: | 10.1063/1.3633240 | Identificadores: | doi: 10.1063/1.3633240 issn: 0021-9606 |
Aparece en las colecciones: | (CFMAC-IFF) Artículos |
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