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Article Dans Une Revue Chemical Physics Letters Année : 2009

Quasiclassical determination of integral cross sections and rate constants for the N + OH --> NO + H reaction

Résumé

Quasi-classical trajectory (QCT) calculations have been carried out for the reaction on an ab initio global potential energy surface for the ground electronic state, . Cross-sections, computed for collision energies between 0.001 and 1 eV, show no energy threshold and decrease with the increasing collision energy. Rate constants have been calculated in the 5–500 K temperature range. The thermal rate constant is in good agreement with previous theoretical results over a wide range of temperatures, and with the experimental data for temperatures above 300 K. Cross-sections and rate constants are found to be dependent on the initial rotation.

Dates et versions

hal-00370867 , version 1 (25-03-2009)

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M. Jorfi, P. Honvault, Ph. Halvick. Quasiclassical determination of integral cross sections and rate constants for the N + OH --> NO + H reaction. Chemical Physics Letters, 2009, 471, pp.65. ⟨10.1016/j.cplett.2009.02.029⟩. ⟨hal-00370867⟩
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