Literature DB >> 18513013

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

Alexandre Zanchet1, Philippe Halvick, Béatrice Bussery-Honvault, Pascal Honvault.   

Abstract

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.

Entities:  

Year:  2008        PMID: 18513013     DOI: 10.1063/1.2924124

Source DB:  PubMed          Journal:  J Chem Phys        ISSN: 0021-9606            Impact factor:   3.488


  1 in total

1.  Effect of collision energy on the reaction mechanism of C((3)P) + OH(X(2) Π) → CO(X(1) Σ(+)) + H((2)S).

Authors:  Yanru Huang
Journal:  J Mol Model       Date:  2015-04-02       Impact factor: 1.810

  1 in total

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