Differential cross sections and product energy distributions for the C((3)P)+OH(X (2)Pi)-> CO(X (1)Sigma(+))+H((2)S) reaction using a quasiclassical trajectory method

作者：Zanchet Alexandre; Halvick Philippe; Bussery Honvault Beatrice; Honvault Pascal^*

来源：Journal of Chemical Physics, 2008, 128(20): 204301.

DOI：10.1063/1.2924124

Quasiclassical trajectory calculations have been carried out for the C((3)P)+OH(X (2)Pi)-> CO(X (1)Sigma(+))+H((2)S) reaction using a recent ab initio potential energy surface for the ground electronic state X (2)A' of COH. Differential cross sections (DCSs), and product vibrational, rotational and translational distributions have been determined for a wide range of collision energies (0.001-1 eV). The role of excitations (rotation or vibration) of the OH reactant on these quantities has been investigated. Product vibrational, rotational, and translational distributions are found to be almost independent on the rovibrational state of OH, whereas DCSs show a weak dependence on the initial rotational state of OH. We also analyze the results using a study based on the lifetime of the intermediate complex and on the kinematic constraint associated with the mass combination.

• 出版日期2008-5-28