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Solvation dynamics in electronically polarizable solvents: Theoretical treatment using solvent-polarizable three-dimensional reference interaction-site model theory combined with time-dependent density functional theory
http://hdl.handle.net/2237/0002001621
http://hdl.handle.net/2237/0002001621017df53f-66a2-46dd-8810-5a2f729b8331
| 名前 / ファイル | ライセンス | アクション |
|---|---|---|
5_0036289.pdf (5.1 MB)
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| Item type | itemtype_ver1(1) | |||||||||
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| 公開日 | 2021-11-12 | |||||||||
| タイトル | ||||||||||
| タイトル | Solvation dynamics in electronically polarizable solvents: Theoretical treatment using solvent-polarizable three-dimensional reference interaction-site model theory combined with time-dependent density functional theory | |||||||||
| 言語 | en | |||||||||
| 著者 |
Yamaguchi, Tsuyoshi
× Yamaguchi, Tsuyoshi
× Yoshida, Norio
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| アクセス権 | ||||||||||
| アクセス権 | open access | |||||||||
| アクセス権URI | http://purl.org/coar/access_right/c_abf2 | |||||||||
| 権利 | ||||||||||
| 言語 | en | |||||||||
| 権利情報 | Copyright 2021 Author(s). Published under an exclusive license by AIP Publishing. This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing.The following article appeared in (The Journal of Chemical Physics. 154, 044504 (2021)) and may be found at (https://doi.org/10.1063/5.0036289). | |||||||||
| 内容記述 | ||||||||||
| 内容記述タイプ | Abstract | |||||||||
| 内容記述 | The theory of solvation structure in an electronically polarizable solvent recently proposed by us, referred to as the “solvent-polarizable three-dimensional reference interaction-site model theory,” is extended to dynamics in this study through the combination with time-dependent density functional theory. Test calculations are performed on model charge-transfer systems in water, and the effects of electronic polarizability on solvation dynamics are examined. The electronic polarizability slightly retards the solvation dynamics. This is ascribed to the decrease in the curvature of the nonequilibrium free energy profile along the solvation coordinate. The solvent relaxation is bimodal, and the faster and the slower modes are assigned to the reorientational and the translational modes, respectively, as was already reported by the surrogate theory combined with the site–site Smoluchowski–Vlasov equation. The relaxation path along the solvation coordinate is a little higher than the minimum free energy path because the translational mode is fixed in the time scale of the reorientational relaxation. | |||||||||
| 言語 | en | |||||||||
| 出版者 | ||||||||||
| 出版者 | AIP Publishing | |||||||||
| 言語 | en | |||||||||
| 言語 | ||||||||||
| 言語 | eng | |||||||||
| 資源タイプ | ||||||||||
| 資源タイプ識別子 | http://purl.org/coar/resource_type/c_6501 | |||||||||
| 資源タイプ | journal article | |||||||||
| 出版タイプ | ||||||||||
| 出版タイプ | VoR | |||||||||
| 出版タイプResource | http://purl.org/coar/version/c_970fb48d4fbd8a85 | |||||||||
| 関連情報 | ||||||||||
| 関連タイプ | isVersionOf | |||||||||
| 識別子タイプ | DOI | |||||||||
| 関連識別子 | https://doi.org/10.1063/5.0036289 | |||||||||
| 収録物識別子 | ||||||||||
| 収録物識別子タイプ | PISSN | |||||||||
| 収録物識別子 | 0021-9606 | |||||||||
| 書誌情報 |
en : The Journal of Chemical Physics 巻 154, 号 4, p. 044504, 発行日 2021-01-29 |
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| ファイル公開日 | ||||||||||
| 日付 | 2022-01-29 | |||||||||
| 日付タイプ | Available | |||||||||
