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The perturbative expression for the resonance rates according to ref 20 is Wres n→m=(I e, n|V e(φ, Vg(φ)|m, 2, Δ2, pΓ/2)2, where Vg is the ground state potential along the reaction coordinate, Ve is the resonance state potential, Γ is the resonance width, and Δ the biasshifted excitation energy ΔE, that is, Δ) ΔE, eU. The Ve are obtained from Koopmans' theorem by attaching an electron to the LUMO (electron attachment, or removing an electron from the HOMO (hole attachment) of the cluster used above.20 With the choice Δ) 8 eV, 1/Γ) 1 fs and τvib) 1 ps, inclusion of the resonance rates leads at T) 0 K to a switching rate that is by about 5 (electron attachment) or 8 (hole attachment) time
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