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Ionization dynamics of the branched water cluster: A long-lived non-proton-transferred intermediate
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Title: | Ionization dynamics of the branched water cluster: A long-lived non-proton-transferred intermediate |
Authors: | Tachikawa, Hiroto Browse this author →KAKEN DB | Takada, Tomoya Browse this author |
Keywords: | Ab initio MD | Lifetime | Water tetramer | Reaction rate |
Issue Date: | 2-Aug-2016 |
Publisher: | Elsevier |
Journal Title: | Computational and theoretical chemistry |
Volume: | 1089 |
Start Page: | 13 |
End Page: | 20 |
Publisher DOI: | 10.1016/j.comptc.2016.05.008 |
Abstract: | The 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. |
Rights: | © 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/ | https://creativecommons.org/licenses/by-nc-nd/4.0/ |
Type: | article (author version) |
URI: | http://hdl.handle.net/2115/71126 |
Appears in Collections: | 工学院・工学研究院 (Graduate School of Engineering / Faculty of Engineering) > 雑誌発表論文等 (Peer-reviewed Journal Articles, etc)
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Submitter: 田地川 浩人
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