Table 2.

Average energy-loss in experimentally obtained specular (ϑ_i = ϑ_f) H atom scattering

		VB−CB		Adiabatic
Ei	ϑi	〈Ei − Ef〉	$\frac{⟨E_{\mathrm{i}}-E_{\mathrm{f}}⟩}{E_{\mathrm{i}}}\times 100$	〈Ei − Ef〉	$\frac{⟨E_{\mathrm{i}}-E_{\mathrm{f}}⟩}{E_{\mathrm{i}}}\times 100$
0.37 eV	45°	−	−	0.05 eV	14% (13%)
0.99 eV	30°	0.75 eV	75%	0.15 eV	15% (17%)
	45°	0.71 eV	72%	0.13 eV	13% (12%)
	60°	0.69 eV	70%	0.10 eV	10% (8.1%)
1.92 eV	45°	1.12 eV	58%	0.20 eV	10% (14%)
6.17 eV	45°	2.28 eV	37%	0.32 eV	5.2% (7.7%)

Values in parentheses were computed from adiabatic MD trajectories