Figure 2: Dynamical barrier analyses.
(a) The average value of the umbrella angle <χ> for methyl for reaction (3) calculated from the scattering wavefunction at the translational energy E=1.8 eV as a function of R (the distance between incoming H and the centre of mass of CHD3) and r (the bond length of breaking CH bond) for the ground initial state (shown in colour contour lines with corresponding values indicated), together with the potential energy contour obtained by minimizing the other degrees of freedom (shown in grey contour lines). The static saddle point is marked by the green triangle; (b) same as a except the potential contour calculated by taking the umbrella angle at the calculated average value for every combination of R and r. The dynamical saddle point is marked by the red triangle; (c) same as b except for reaction (1); (d) same as b except for the first umbrella excited initial state.
