Table 2. Input Parameters for the Quantum Dynamical Calculations of D2(ν = 2, j = 0) Dissociating on Ag(111)a.
| parameter | description | energy range (0.5–1.0) (eV) |
|---|---|---|
| nX = nY | no. of grid points in X and Y | 24 (20, 32) |
| nZ | no. of grid points in Z | 154 |
| nZ(sp) | no. of specular grid points | 256 |
| ΔZ | spacing of Z grid points | 0.1 |
| Zmin | minimum value of Z | –1.0 |
| nr | no. of grid points in r | 42 |
| Δr | spacing of r grid points | 0.15 |
| rmin | minimum value of r | 0.4 |
| jmax | maximum j value in basis set | 24 |
| mjmax | maximum mj value in basis set | 16 |
| Δt | time step | 2 |
| Z0 | center of initial wave packet | 15.8 |
| Zinf | location of analysis line | 12.5 |
| Zstartopt | start of optical potential in Z | 12.5 |
| Zendopt | end of optical potential in Z | 14.3 |
| PZ | optical potential in Z | 0.4 |
| rstartopt | start of optical potential in r | 4.15 |
| rendopt | end of optical potential in r | 6.55 |
| Pr | optical potential in r | 0.3 |
| Z(sp)startopt | start of optical potential in Z(sp) | 20.0 |
| Z(sp)endopt | end of optical potential in Z(sp) | 24.5 |
| PZ(sp) | optical potential in Z(sp) | 0.3 |
| T | total propagation time | 20 000 |
a
For different vibrational states, the same input parameters could be used, aside from the number of grid points in X and Y. They are listed in parentheses for ν = 1 and ν = 3, respectively. All values are given in atomic units (except for the parameters P for the quadratic optical potentials, which are given in eV).