Theoretical study of stereo-dynamics for the reaction C(~3P) + CH(2~II) → C_2 + H on the three lowest potential energy surfaces

摘要

Based on the global three-dimensional adiabatic potential surfaces (PESs) 1~2A′, 2~2A′, 1~2A″ [Boggio-Pasqua et al., Phys Chem Chem Phys 2:1693, 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(θ_r), P(φ_r), P(θ_r, φ_r) 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 C_2 is backward-forward scattering on the 1 ~2A′ and 1~2A″ PESs and backward scattering on the 2~2A′ 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 C_2 rotational angular momentum tends to point to the positive direction of the y-axis on the 1~2A′ PES but the negative direction on the 2 ~2A′ and 1~2A″ PESs.