The numerical parameters used in the Na(3S) + HF (v = 2, 3, 4, 5) dynamics calculations (in atomic units unless otherwise specified).

Parameters	Na(3S) + HF (v, j = 0)
Grids/basis	N R = 445, R ∈ [0.5, 22]
	N r = 115, r ∈ [0.5, 12]
	N θ = 45, θ ∈ [0°, 180°]
	j = 0, 1, 2, … , 44
Damping; exp(−dx(x − xd)2), x = R or r	R d = 18.0, dR = 0.005; rd = 8.0, dr = 0.005
Initial wave packet; exp(−(R − R0)2/2δ2) × cos(k0R)	E 0 = ℏ2k02/2μR = 0.2 eV; δ = 0.15, R0 = 16.0
Dividing surface	r f = 7.9
Propagation steps	40 000
J max	130 (v = 2); 170 (v = 3); 180 (v = 4); 220 (v = 5)