Trajectory 1: backward scattering, clockwise rotation

H + D2(v = 0, j = 0) → H + D2(v' = 3, j' = 4)

Initial conditions
collision energy1.72 eV
impact parameter0.172 Å
D2 polar orientation120.7 deg
D2 out-of-plane angle1.5 deg
vibrational phase2π × 0.122
Outcome
number of TS crossings2
H atom deflection angle137.8 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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