Fig. 6: The energy distributions of ICD electrons and the efficiencies of ICD in H2O and D2O (clusters and bulk). | Nature Communications

Fig. 6: The energy distributions of ICD electrons and the efficiencies of ICD in H2O and D2O (clusters and bulk).

From: Intermolecular Coulombic decay in liquid water competes with proton transfer and non-adiabatic relaxation

Fig. 6

a Energy distributions of ICD electrons with increasing number of D2O units. The simulations were done using a Monte-Carlo approach, considering proton transfer in the inner-valence ionized state followed by ICD decay (time constant τ) and additional energy drop in the inner-valence-ionized state (δ). The intensity is normalized to its maximum. b Comparison of ICD-electron spectrum with liquid and cluster results. c Simulated ICD efficiencies for H2O (red) and D2O (green) at different cluster sizes. The experimental results of water clusters were extracted from ref. 24 for comparison. The ICD lifetime (τ) and energy relaxation rate of the singly-ionized state (δ) were chosen as τ = 50 fs, δ = 0.3 eV/fs, respectively. d The relative ICD efficiencies of H2O compared to D2O with (black dot) and without (green dot) isotope effect. The liquid results obtained by two different background-subtraction methods are shown for comparison. The blue dots represent the relative ICD efficiencies of water clusters24. Error bars shown here represent the standard deviation due to stochastic errors.

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