Table 1
Parameters used in the wave packet calculations in reactant Jacobi coordinates.
| rmin, rmax = 0.1, 17 Å | Nr = 420 |
| rabs = 5 Å | |
| Rmin, Rmax = 0.001, 17.5 Å | NR = 840 |
| Rabs = 10.5 Å | |
| Nγ = 168 | in [0,π] |
| R0 = 10Å | E0, ΔE = 0.35, 0.2 eV |
| r∞ = 4 Å |
Notes. rmin ≤ r ≤ rmax is the CH internuclear distance, Rmin ≤ R ≤ Rmax is the distance between the CH center of mass and the sulphur atom, and 0 ≤ γ ≤ π is the angle between r and R vectors. The initial wave packet is described in R by a Gaussian centered at R = R0, and at a translational energy of E = E0, and width ΔE. The total reaction probability is obtained by analyzing the total flux at r = r∞.
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