Turi, László and Rodriguez, Javier and Laria, Daniel (2020) Combined Effects from Solvation and Nuclear Quantum Fluctuations on Autoionization Mechanisms in Aqueous Clusters. JOURNAL OF PHYSICAL CHEMISTRY B - CONDENSED MATTER MATERIALS SURFACES INTERFACES AND BIOPHYSICAL, 124 (11). pp. 2198-2208. ISSN 1520-6106
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Abstract
Using Path Integral Molecular Dynamics simulations we examine isomerization paths involving collective proton transfers in [H2O]5 and [H2O]8 clusters at cryogenic conditions. We focused attention on combined effects derived from solvation and nuclear quantum fluctuations on the characteristics of free energy barriers and relative stabilities of reactants and products. In particular, we analyzed two different processes: the first one involves the exchange of donoracceptor hydrogen bond roles along cyclic moieties, whereas the second one corresponds to charge separation leading to stable [H3O]+[OH]
| Item Type: | Article |
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| Subjects: | Q Science / természettudomány > Q1 Science (General) / természettudomány általában Q Science / természettudomány > QD Chemistry / kémia Q Science / természettudomány > QD Chemistry / kémia > QD02 Physical chemistry / fizikai kémia |
| Depositing User: | Dr. Túri László |
| Date Deposited: | 24 Jan 2024 17:27 |
| Last Modified: | 24 Jan 2024 17:27 |
| URI: | http://real.mtak.hu/id/eprint/185845 |
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