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Fig. 4

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Diffusion of CH3 from the initial binding site (BS0) to the neighbouring binding site BS3 for two scenarios: a) CN− (H2O)14 and the bare ice b) (H2O)14. The arrows indicate the motion the CH3 radical follows when it hops to BS3. The initial BS0 geometry in the left panel corresponds to the reactants’ geometry for the formation of CH3CN and CH3NC in Figure 1. Atoms relevant to the reaction are highlighted using a ball-and-stick representation. The atom colour-code is red for O, blue for N, grey for C, and white for H.

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