2024-03-29T13:52:29Zhttps://eprints.lib.hokudai.ac.jp/dspace-oai/requestoai:eprints.lib.hokudai.ac.jp:2115/711262022-11-17T02:08:08Zhdl_2115_20045hdl_2115_139Ionization dynamics of the branched water cluster: A long-lived non-proton-transferred intermediateTachikawa, HirotoTakada, TomoyaAb initio MDLifetimeWater tetramerReaction rate431The proton transfer (PT) reaction after water cluster ionization is known to be a very fast process occurring on the 10-30 fs time scale. In the present study, the ionization dynamics of the branched water tetramer (H2O)(4) were investigated by means of a direct ab initio molecular dynamics (AIMD) method to elucidate the time scale of PT in the water cluster cation. A long-lived non-proton-transferred intermediate was found to exist after the ionization of the branched-type water cluster. The lifetimes of the intermediate were calculated to be ca. 100-150 fs. PT occurred after the formation of the intermediate. The structure of the intermediate was composed of a symmetric cation core: H2O-H2O+-H2O. The broken symmetry of the structure led to PT from the intermediate. The reaction mechanism is discussed based on the theoretical results. (C) 2016 Elsevier B.V. All rights reserved.ElsevierJournal Articleapplication/pdfhttp://hdl.handle.net/2115/71126https://eprints.lib.hokudai.ac.jp/dspace/bitstream/2115/71126/1/Tachikawa-CTC%281089%29.pdf2210-271XComputational and theoretical chemistry108913202016-08-02enginfo:doi/10.1016/j.comptc.2016.05.008© 2016. This manuscript version is made available under the CC-BY-NC-ND 4.0 license http://creativecommons.org/licenses/by-nc-nd/4.0/author