Related Experiment Video
Updated: Jul 4, 2026

Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method
Published on: July 19, 2019
Differential cross sections and product energy distributions for the C(3P)+OH(X 2Pi)-->CO(X 1Sigma+)+H(2S) reaction
Alexandre Zanchet1, Philippe Halvick, Béatrice Bussery-Honvault
1Institut de Physique de Rennes, UMR CNRS 6251, University Rennes 1, 35042 Rennes Cedex, France.
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.
Related Concept Videos
Energy Diagrams, Transition States, and Intermediates
2D NMR: Heteronuclear Single-Quantum Correlation Spectroscopy (HSQC)
Molecular Orbital Theory II
¹H NMR: Complex Splitting
Splitting diagrams or splitting tree diagrams are routinely used to depict such complex couplings. While drawing splitting diagrams, the splitting with the larger coupling constant is usually applied first.
Hybridization of Atomic Orbitals II
Molecular Orbital Theory I

