The structure of phenol-ammonia clusters before and after proton transfer. A theoretical investigationстатья
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Дата последнего поиска статьи во внешних источниках: 8 сентября 2021 г.
Аннотация: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 Møller-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.