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Direct dynamics simulations of photoexcited charge-transfer-to-solvent states of the I- (H2O)(6) cluster
https://sucra.repo.nii.ac.jp/records/12939
https://sucra.repo.nii.ac.jp/records/1293960cc4cbb-92d2-4faa-9087-07f74efefad8
名前 / ファイル | ライセンス | アクション |
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A1002270.pdf (623.3 kB)
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Item type | 学術雑誌論文 / Journal Article(1) | |||||
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公開日 | 2007-10-17 | |||||
タイトル | ||||||
タイトル | Direct dynamics simulations of photoexcited charge-transfer-to-solvent states of the I- (H2O)(6) cluster | |||||
言語 | ||||||
言語 | eng | |||||
キーワード | ||||||
主題Scheme | Other | |||||
主題 | RELAXATION PATHWAY | |||||
キーワード | ||||||
主題Scheme | Other | |||||
主題 | AB-INITIO | |||||
キーワード | ||||||
主題Scheme | Other | |||||
主題 | DETACHMENT ENERGIES | |||||
キーワード | ||||||
主題Scheme | Other | |||||
主題 | I-(H_2O)(N) CLUSTERS | |||||
キーワード | ||||||
主題Scheme | Other | |||||
主題 | ELECTRON SOLVATION | |||||
キーワード | ||||||
主題Scheme | Other | |||||
主題 | PRECURSOR | |||||
キーワード | ||||||
主題Scheme | Other | |||||
主題 | IODIDE | |||||
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 | |||||
著者 |
Takahashi, Kenta
× Takahashi, Kenta× 高柳, 敏幸 |
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著者 ローマ字 | ||||||
Takahashi, Kenta | ||||||
著者 ローマ字 | ||||||
Takayanagi, Toshiyuki | ||||||
著者 所属 | ||||||
埼玉大学大学院理工学研究科物質科学部門 | ||||||
著者 所属 | ||||||
埼玉大学大学院理工学研究科物質科学部門 | ||||||
著者 所属(別言語) | ||||||
Graduate School of Science and Engineering, Saitama University | ||||||
著者 所属(別言語) | ||||||
Graduate School of Science and Engineering, Saitama University | ||||||
書誌情報 |
CHEMICAL PHYSICS LETTERS 巻 431, 号 1-3, p. 28-33, 発行日 2006 |
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年月次 | ||||||
2006-11 | ||||||
出版者名 | ||||||
出版者 | Elsevier B.V. | |||||
ISSN | ||||||
収録物識別子タイプ | ISSN | |||||
収録物識別子 | 00092614 | |||||
DOI | ||||||
関連タイプ | isVersionOf | |||||
識別子タイプ | DOI | |||||
関連識別子 | info:doi/10.1016/j.cplett.2006.09.051 | |||||
関連サイト | ||||||
内容記述タイプ | Other | |||||
内容記述 | http://www.sciencedirect.com/science/journal/00092614 | http://www.sciencedirect.com/science/journal/00092614 | |||||
抄録 | ||||||
内容記述タイプ | Abstract | |||||
内容記述 | Direct molecular dynamics simulations have been carried out to understand the relaxation dynamics of photoexcited charge-transfer-to-solvent (CTTS) states for the I-(H2O)(6) Cluster and the subsequent excess electron stabilization dynamics by solvent molecules. Due to a small singlet-triplet splitting, the lowest triplet potential energy surface at the B3LYP-level calculations was used to model the CTTS singlet excited-state surface. Two book-type structures, which correspond to the lowest ground-state minimum-energy geometries, were vertically excited with the initial kinetic energy being zero. Although these two structures have a very similar geometry, it was found that the excess electron localization dynamics was totally different. (c) 2006 Elsevier B.V. All rights reserved. | |||||
版 | ||||||
[著者版] | ||||||
著者版フラグ | ||||||
出版タイプ | AM | |||||
出版タイプResource | http://purl.org/coar/version/c_ab4af688f83e57aa | |||||
資源タイプ | ||||||
内容記述タイプ | Other | |||||
内容記述 | text | |||||
フォーマット | ||||||
内容記述タイプ | Other | |||||
内容記述 | application/pdf | |||||
作成日 | ||||||
日付 | 2007-10-16 | |||||
日付タイプ | Created | |||||
アイテムID | ||||||
A1002270 |