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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
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
Type: article (author version)
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)

Submitter: 田地川 浩人

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