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  1. B200 工学部/工学研究科
  2. B200a 雑誌掲載論文
  3. 学術雑誌

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/2237/0002001621
017df53f-66a2-46dd-8810-5a2f729b8331
名前 / ファイル ライセンス アクション
5_0036289.pdf 5_0036289.pdf (5.1 MB)
Item type itemtype_ver1(1)
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

en Yamaguchi, Tsuyoshi

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Yoshida, Norio

× Yoshida, Norio

en 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 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
内容記述タイプ Abstract
出版者
言語 en
出版者 AIP Publishing
言語
言語 eng
資源タイプ
資源タイプresource http://purl.org/coar/resource_type/c_6501
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
ファイル公開日
日付 2022-01-29
日付タイプ Available
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