Fig. 5: Representative trajectories.
From: Observation of the geometric phase effect in the H+HD→H2+D reaction below the conical intersection
The representative trajectories for the forward scattering of the H + HD → H2 (v′ = 2, j′ = 3) + D reaction are presented. The incoming H atom is labeled as H′ in the figure to distinguish from the H atom in the reactant HD molecule. a–e The roaming-like abstraction reaction (Path 2) trajectory moving with time in Cartesian coordinates with forward scattering (θ = 5°). The blue, brown, and black curves represent the trajectories of incoming H atom, the D and H atom of the reactant HD molecule, respectively, and the blue, brown, and black arrows draw the motion direction of the corresponding atoms. The positions of the H′, D, and H atoms are plotted as blue, brown, and black circles on the contour, respectively, at a series of frames with fixed time intervals located at the center of the mass of the reactant HD molecule. The contour of the potential energy surface is at instant time 23.0, 30.5, 39.0, 46.5, and 54.0 fs for frames a–e, respectively. Crosses (×) in dark gray color denotes the location of the conical intersection. f The trajectory (blue line) in a–e in hyperspherical coordinates, which experiences two transition states. The dark gray cross indicates the system’s conical intersection, “T” in green represent the three transition states. and the corresponding green lines separate three different atom-diatom channels.
