Table 2 Numerical parameters used in the TDWP calculations. (Atomic units are used).

From: Global diabatic potential energy surfaces and quantum dynamical studies for the Li(2p) + H2(X1Σ+g) → LiH(X1Σ+) + H reaction

Li(2p) + H2(X1Σ+g) → LiH(X1Σ+) + H

Grid/basis range and size

R ∈ [0.01, 15.0], NR = 149

r ∈ [0.01, 15.0], Nr = 149

Nj = 69

Initial wave packet

Rc = 10.0

= 0.25

with E0 = 0.5 eV

Total propagation time

40000 iterations

Highest J value

65

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