The structure of phenol-ammonia clusters before and after proton transfer. A theoretical investigation

Equilibrium structures are reported for clusters of phenol with up to five ammonia molecules at the Hartree-Fock level of theory with checks based on Mّller-Plesset and density-functional methods. A systematic build-up of solvent shells is observed. For the clusters with five ammonias a metastable ion-pair structure is obtained. The results are related to the observed proton-transfer dynamics in electronically excited clusters.