Proton transfer dynamics ionized clusters

The proton transfer in ionized phenol-water clusters is strongly dependent on the number of water molecules and their specific organization, i.e., the PT is a process assisted by the solvent [72], Most of the theoretical studies of PT in [C6H50H-(H20) ],+ clusters were focused on the structure, vibrational, [79,80,81] and energetic aspects [77,78]. However, much less is known on the dynamics of PT. 

However, careful investigations of the evaporative processes in 1-naphthol-(NH3)n are crucial for understanding the spectroscopy and the dynamics of this system [27]. These evaporation processes are expected to be particularly important since an exothermic reaction occurs in the ionic clusters, even at vertical ionization threshold proton transferred structure is much more favorable in the ion than in the neutral. 

The time evolution of the O—D and D—Ow distances in the ionized clusters is also shown in Figure 5-6 (A-H right panels). In contrast with the neutral system, significant changes of the distances can be observed. These variations describe the occurrence of proton transfer from the phenolic moiety to water and also recombination of the transferred proton with the phenoxy moiety. As expected, the PT dynamics is dependent on the initial configuration. 

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