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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

Nonequilibrium free-energy profile of charge-transfer reaction in polarizable solvent studied using solvent-polarizable three-dimensional reference interaction-site model theory

http://hdl.handle.net/2237/00033223
f2a6902a-2ab0-4c04-955b-4260b34d1a0f
名前 / ファイル ライセンス アクション
5_0013083.pdf 5_0013083 (4.4 MB)
Item type 学術雑誌論文 / Journal Article(1)
公開日 2020-12-21
タイトル
タイトル Nonequilibrium free-energy profile of charge-transfer reaction in polarizable solvent studied using solvent-polarizable three-dimensional reference interaction-site model theory
著者 Yamaguchi, Tsuyoshi

× Yamaguchi, Tsuyoshi

WEKO 102663

Yamaguchi, Tsuyoshi

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Yoshida, Norio

× Yoshida, Norio

WEKO 102664

Yoshida, Norio

Search repository
権利
権利情報 Copyright 2020 American Institute of Physics. 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. v.153, n.3, 2020, p.034502) and may be found at (https://doi.org/10.1063/5.0013083).
抄録
内容記述 The effects of the electronic polarization of solvent on the nonequilibrium free-energy profiles of charge-transfer reactions were studied using integral equation theory. Employing the solvent-polarizable three-dimensional reference interaction-site model theory, recently proposed by us, we first present a theoretical formalism that gives the free-energy profile in polarizable solvents. We then perform numerical calculations on three model systems. We demonstrate that electronic polarization of the solvent alters the solvent reorganization energy in two different ways. The first is the reorganization of the equilibrium solvation structure through the modification of the solute–solvent interaction, and the second is the stabilization of the nonequilibrium solvent fluctuation through the electronic polarization. The former increases, whereas the latter decreases the reorganization energy. In our model calculations, the solvent reorganization energy is reduced because the latter makes a larger contribution than does the former.
内容記述タイプ Abstract
内容記述
内容記述 ファイル公開:2021/07/21
内容記述タイプ Other
出版者
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
DOI
関連識別子
識別子タイプ DOI
関連識別子 https://doi.org/10.1063/5.0013083
ISSN(print)
収録物識別子タイプ ISSN
収録物識別子 0021-9606
書誌情報 The Journal of Chemical Physics

巻 153, 号 3, p. 034502, 発行日 2020-07-21
著者版フラグ
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