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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
http://hdl.handle.net/2237/00033223f2a6902a-2ab0-4c04-955b-4260b34d1a0f
名前 / ファイル | ライセンス | アクション |
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5_0013083 (4.4 MB)
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Item type | 学術雑誌論文 / Journal Article(1) | |||||
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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 | |||||
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 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 | ||||||
内容記述タイプ | Abstract | |||||
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. | |||||
言語 | en | |||||
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内容記述タイプ | Other | |||||
内容記述 | ファイル公開:2021/07/21 | |||||
言語 | ja | |||||
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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 | |||||
DOI | ||||||
関連タイプ | isVersionOf | |||||
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 | PISSN | |||||
収録物識別子 | 0021-9606 | |||||
書誌情報 |
en : The Journal of Chemical Physics 巻 153, 号 3, p. 034502, 発行日 2020-07-21 |
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値 | publisher |