Nature of the physicochemical process in water photolysis uncovered by a computer simulation
© 2023 Author(s). Published under an exclusive license by AIP Publishing..
In this work, we investigate the physicochemical process of water photolysis to bridge physical and chemical processes by a newly developed first-principles calculation code. The deceleration, thermalization, delocalization, and initial hydration of the extremely low-energy electrons ejected by water photolysis are sequentially tracked in the condensed phase. We show herein the calculated results for these sequential phenomena during 300 fs. Our results indicate that the mechanisms heavily depend on the intermolecular vibration and rotation modes peculiar to water and the momentum transfer between the electrons and the water medium. We suggest that using our results for the delocalized electron distribution will reproduce successive chemical reactions measured by photolysis experiments using a chemical reaction code. We expect our approach to become a powerful technique for various scientific fields related to water photolysis and radiolysis.
| Medienart: |
E-Artikel |
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| Erscheinungsjahr: |
2023 |
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| Erschienen: |
2023 |
| Enthalten in: |
Zur Gesamtaufnahme - volume:158 |
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| Enthalten in: |
The Journal of chemical physics - 158(2023), 16 vom: 28. Apr. |
| Sprache: |
Englisch |
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| Beteiligte Personen: |
Kai, Takeshi [VerfasserIn] |
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| Anmerkungen: |
Date Completed 27.04.2023 Date Revised 27.04.2023 published: Print Citation Status PubMed-not-MEDLINE |
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| doi: |
10.1063/5.0149333 |
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| funding: |
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| Förderinstitution / Projekttitel: |
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NLM356060497 |
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| 100 | 1 | |a Kai, Takeshi |e verfasserin |4 aut | |
| 245 | 1 | 0 | |a Nature of the physicochemical process in water photolysis uncovered by a computer simulation |
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| 500 | |a Date Revised 27.04.2023 | ||
| 500 | |a published: Print | ||
| 500 | |a Citation Status PubMed-not-MEDLINE | ||
| 520 | |a © 2023 Author(s). Published under an exclusive license by AIP Publishing. | ||
| 520 | |a In this work, we investigate the physicochemical process of water photolysis to bridge physical and chemical processes by a newly developed first-principles calculation code. The deceleration, thermalization, delocalization, and initial hydration of the extremely low-energy electrons ejected by water photolysis are sequentially tracked in the condensed phase. We show herein the calculated results for these sequential phenomena during 300 fs. Our results indicate that the mechanisms heavily depend on the intermolecular vibration and rotation modes peculiar to water and the momentum transfer between the electrons and the water medium. We suggest that using our results for the delocalized electron distribution will reproduce successive chemical reactions measured by photolysis experiments using a chemical reaction code. We expect our approach to become a powerful technique for various scientific fields related to water photolysis and radiolysis | ||
| 650 | 4 | |a Journal Article | |
| 700 | 1 | |a Toigawa, Tomohiro |e verfasserin |4 aut | |
| 700 | 1 | |a Ukai, Masatoshi |e verfasserin |4 aut | |
| 700 | 1 | |a Fujii, Kentaro |e verfasserin |4 aut | |
| 700 | 1 | |a Watanabe, Ritsuko |e verfasserin |4 aut | |
| 700 | 1 | |a Yokoya, Akinari |e verfasserin |4 aut | |
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