Fig. 1. (a) Internal (X, Y, Z, r, θ, φ) and Cartesian (x1, y1, z1, x2, y2, z2) coordinates used in the H2 + Ag(111) system, and MEP following red arrows along which the molecule dissociates from a bridge site to two hollow sites. (b) Mirror reflections that can move a molecular geometry outside the irreducible triangle (red) into the triangle. U1/U1–1, U2/U2–1, or U3/U3–1 corresponds to the transformation/inverse transformation matrix for each reflection, respectively. (c) Diagonal terms of nonadiabatic relaxation rates (effective friction coefficients) obtained by NNs (solid symbols) and TDPT (open symbols) along the MEP in terms of internal coordinates. (d) Comparison of the total, internal and translational energies as a function of time for an H2(ν = 1) molecule scattering vertically from a hollow site with a translational incidence energy of 0.6 eV (ref. 39) with the on-the-fly MDEF simulation (OTF, solid lines) and those with the simulation based on the interpolated friction tensor (NN, dotted lines).
