| Initial conditions | |
|---|---|
| collision energy | 1.72 eV |
| impact parameter | 0.631 Å |
| D2 polar orientation | 101.9 deg |
| D2 out-of-plane angle | 1.0 deg |
| vibrational phase | 2π × 0.841 |
| Outcome | |
| number of TS crossings | 2 |
| H atom deflection angle | 37.7 deg |
|
| Trajectory animation in time steps of 1.05 fs. |
| Left: PES in molecular coordinates: H-D vs D-D bond distance [0.4 .. 3.8 Å] at current H-D-D bending angle. |
| Right: PES in space-fixed Cartesian coordinates: potential as function of (x,y) coordinate of H atom (white circle) at current (fixed) positions of both D atoms (black circles) [−2.8 .. +2.8 Å]. |
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