THEORETICAL STUDY OF STEREO-DYNAMICS FOR THE REACTION C(3P) + CH(2II) → C2 + H ON THE THREE LOWEST POTENTIAL ENERGY SURFACES

摘要

Based on the global three-dimensional adiabatic potential surfaces (PESs) 12A′, 22A′, 12A″ [Boggio-Pasqua et al., Phys Chem Chem Phys2:1693, 2000], the stereo-dynamics of the reaction C + CH → C2 + H has been investigated by using the quasi-classical trajectories (QCT) method. The four polarization-dependent differential cross sections (PDDCSs) and the angular distributions of P(θr), P(ϕr), P(θr, ϕr) have been calculated at the collision energy 0.1 eV on the three PESs, respectively. The calculated results indicate that the distribution of the product C2 is backward-forward scattering on the 12A′ and 12A″ PESs and backward scattering on the 22A′ PES. The product rotational angular momentum is strongly aligned along the perpendicular direction to the reagent relative velocity k on the three PESs. The orientation of the product C2 rotational angular momentum tends to point to the positive direction of the y-axis on the 12A′ PES but the negative direction on the 22A′ and 12A″ PESs.