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Table 3.
Parameters used in the wave packet calculations for the doublet PES.
| Reactant scattering coordinate range: | Rmin = 0.001 Å | Rmax = 40.0 Å | |
| Number of grids points in R: | 600 | ||
| Diatomic coordinate range: | rmin = 0.001 Å | rmax = 32.0 Å | |
| Number of grid points in r: | 480 | ||
| Number of angular basis functions: | 120 | ||
| Number of projection of total angular momentum: | Ωmax = 29 | ||
| Center of initial wave packet: | 19.0 Å | ||
| Initial translational kinetic energy/eV: | 0.495 | ||
| Distance for flux determination: | r = 12.0 Å | ||
| Number of Chebychev iterations: | 201 000 for J = 0 | 185 000 for J = 10−60 | 5000 for J > 60 |
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