Fig. 3: Coordinate definitions and plots of the reactive scattering wave functions at the collision energy of 0.99 eV.
From: Revealing umbrella bending as a reporter mode in the D+CH4 reaction
a Definition of the three most relevant internal coordinates, R, r, and the umbrella bending angle χ. The wave functions on the dividing surface at r = 1.59 Å are projected onto the R coordinate and the umbrella bending χ coordinate. b–f 2D probability densities of wave functions of Jtot = 0, 20, 30, 40, and 50. The shapes of the wave functions change with increasing Jtot’s. A more detailed view of the variation of the wave functions is given in Supplementary Movie 2. (Each frame of the movie is the wave function of a Jtot). g 1D wave functions in the umbrella bending χ coordinate after integrating the 2D wave functions in the R coordinate. With increasing Jtot, the 1D wave functions shift further away from the ground vibrational state of the CH3 product (denoted by the black curve). h 1D wave functions in the R coordinate after integrating the 2D wave functions in the umbrella bending χ coordinate. With increasing Jtot, the 1D wave functions shift further to large R-values, i.e., larger distance between the D atom and the CH4 molecule. Similar results for the collision energies of 0.66 and 1.55 eV are shown in Supplementary Figs. 10, 11, respectively. Source data are provided as a Source Data file.
