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Direct ab initio molecular dynamics study on the reactions of multi-valence ionized states of water dimer
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| Title: | Direct ab initio molecular dynamics study on the reactions of multi-valence ionized states of water dimer |
| Authors: | Takada, Tomoya Browse this author | | Tachikawa, Hiroto Browse this author →KAKEN DB |
| Keywords: | direct ab initio molecular dynamics | | water dimer | | multi-valence ionization | | dissociation product |
| Issue Date: | 14-Jul-2021 |
| Publisher: | IOP Publishing |
| Journal Title: | Journal of physics B-atomic molecular and optical physics |
| Volume: | 54 |
| Issue: | 14 |
| Start Page: | 145103 |
| Publisher DOI: | 10.1088/1361-6455/ac170b |
| Abstract: | We investigated the reaction of multi-valence (+2) ionization states of water dimer (H2O)(2) using direct ab initio molecular dynamics method. The following multi-valence ionization states were considered. In the direct two-electron ionization state, (H2O)(2) was ionized to form (H2O)(2) (2+) in one step; in the stepwise two-electron ionization state, (H2O)(2) was first converted to (H2O)(2) (+) and further ionized after structural relaxation. The (H2O)(2) (2+) from direct ionization dissociated into two H2O+ ions, while (H2O)(2) (2+) in stepwise ionization generated H3O+ and OH+ ions from H3O+-OH radical-ion pairs. Additionally, we performed dynamics calculations for the excited state of (H2O)(2) (2+) generated through direct ionization. The excited (H2O)(2) (2+) ions also dissociated to form H3O+ and OH+ ions. The reaction mechanism of multi-valence ionization states of (H2O)(2) is discussed on the basis of calculation results. |
| Rights: | This is the Accepted Manuscript version of an article accepted for publication in Journal of physics B-atomic molecular and optical physics. IOP Publishing Ltd is not responsible for any errors or omissions in this version of the manuscript or any version derived from it. The Version of Record is available online at 10.1088/1361-6455/ac170b. | | https://creativecommons.org/licenses/by-nc-nd/4.0/ |
| Type: | article (author version) |
| URI: | http://hdl.handle.net/2115/86284 |
| 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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