title: Protonation of water clusters induced by hydroperoxyl radical surface adsorption.
abstract: We have investigated the HO(2) adsorption and acid dissociation process on the surface of (H(2)O)(20) and (H(2)O)(21) clusters by using quantum-chemistry calculations. Our results show that the radical forms a stable hydrogen-bond complex on the cluster. The HO(2) acid dissociation is more favorable in the case of the (H(2)O)(21) cluster, for which the inner water molecule plays a crucial role. In fact, acid dissociation of HO(2) is found to occur in two steps. The first step involves H(2) O autoionization in the cluster, and the second one involves the proton transfer from the HO(2) radical to the hydroxide anion. The presence of the HO(2) radicals on the surface of the cluster facilitates water autoionization in the cluster.
authors: Departament de Química Biològica i Modelització Molecular (IQAC-CSIC), c/ Jordi Girona 18, 08034 Barcelona, Spain. mtsqbm@iqac.csic.es
authors: Miquel
authors: M
authors: Torrent-Sucarrat
authors: Manuel F
authors: MF
authors: Ruiz-Lopez
authors: Marilia
authors: M
authors: Martins-Costa
authors: Joseph S
authors: JS
authors: Francisco
authors: Josep M
authors: JM
authors: Anglada
mesh_terms: D000327:Adsorption; D010545:Peroxides / Q000737:chemistry*; D011522:Protons; D013816:Thermodynamics; D014867:Water / Q000737:chemistry*
chemical_list: D010545:Peroxides; D011522:Protons; D014867:Water