Formation of inner and outer stencils for particles “1” and “2.” Circles “a” and “A” encompass trajectories within the inner and outer stencils for particle 1, respectively. Similarly, circles “b” and “B” encompass the inner and outer stencils for particle 2. The trajectories within the overlapping area (shaded) are used in the inner stencil of particle 1 only.
Projection of quantum trajectories into the subspace for vibrational modes at two times: (a) and (b) . The barrier height is . The coordinates and the time are given in a.u.
Time-dependent reaction probabilities for vibrational modes at three barrier heights (in ): (a) , (b) , and (c) .
Total computational time (which includes propagation, least squares analysis, and calculation of reaction probabilities) vs the number of vibrational modes.
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