Fig. 4: Schematic of the CH3 umbrella bending reporter mode.
From: Revealing umbrella bending as a reporter mode in the D+CH4 reaction
The reporter mode continuously reveals how the reactant D atom dynamically approaches the CH4 co-reactant and how the HD and CH3 products recoil from each other. At different partial waves, the rotating reaction system experiences different centrifugal repulsion forces that impede the approach of the D atom to the CH4 reactant. A larger Jtot corresponds to a larger repulsion force so that the reactive H atom is abstracted by the D atom at a larger R distance, where the wave function in the χ coordinate resembles more the one in the CH4 reactant and differs more from the one in the CH3 product. As a result, the relative CH3(v’ = 0) population decreases and the CH3(v’ = 1) one increases with the increasing Jtot. As large Jtot contributes more to the sideway scattering direction, the DCSs of the CH3(v’ = 1) product states show more sideway scattering than the CH3(v’ = 0) ones.
