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Direct dynamics simulations of photoexcited charge-transfer-to-solvent states of the I-(H2O)(n) (n=4, 5 and 6) clusters
https://sucra.repo.nii.ac.jp/records/13068
https://sucra.repo.nii.ac.jp/records/130685b48395b-6167-4335-915a-f3d5e4e0e9a3
| 名前 / ファイル | ライセンス | アクション |
|---|---|---|
A1002410.pdf (2.2 MB)
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| Item type | 学術雑誌論文 / Journal Article(1) | |||||
|---|---|---|---|---|---|---|
| 公開日 | 2008-01-30 | |||||
| タイトル | ||||||
| タイトル | Direct dynamics simulations of photoexcited charge-transfer-to-solvent states of the I-(H2O)(n) (n=4, 5 and 6) clusters | |||||
| 言語 | ||||||
| 言語 | eng | |||||
| キーワード | ||||||
| 主題Scheme | Other | |||||
| 主題 | solvated electron | |||||
| キーワード | ||||||
| 主題Scheme | Other | |||||
| 主題 | charge-transfer-to-solvent state | |||||
| キーワード | ||||||
| 主題Scheme | Other | |||||
| 主題 | direct dynamics | |||||
| キーワード | ||||||
| 主題Scheme | Other | |||||
| 主題 | anion cluster | |||||
| キーワード | ||||||
| 主題Scheme | Other | |||||
| 主題 | reaction dynamics | |||||
| キーワード | ||||||
| 主題Scheme | Other | |||||
| 主題 | molecular dynamics simulation | |||||
| 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 | ||||||
| 値 | Takahashi, Kenta | |||||
| 著者 ローマ字 | ||||||
| 値 | Takayanagi, Toshiyuki | |||||
| 著者 所属 | ||||||
| 著者 所属 | ||||||
| 値 | 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) | ||||||
| 著者 所属(別言語) | ||||||
| 値 | Graduate School of Science and Engineering, Saitama University | |||||
| 書誌情報 |
CHEMICAL PHYSICS 巻 342, 号 1-3, p. 95-106, 発行日 2007 |
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| 年月次 | ||||||
| 値 | 2007-12 | |||||
| 出版者名 | ||||||
| 出版者 | ELSEVIER SCIENCE BV | |||||
| 収録物識別子 | ||||||
| 収録物識別子タイプ | ISSN | |||||
| 収録物識別子 | 03010104 | |||||
| DOI | ||||||
| 関連タイプ | isVersionOf | |||||
| 識別子タイプ | DOI | |||||
| 関連識別子 | info:doi/10.1016/j.chemphys.2007.09.025 | |||||
| 関連サイト | ||||||
| 内容記述タイプ | Other | |||||
| 内容記述 | http://www.sciencedirect.com/science/journal/03010104 | http://www.sciencedirect.com/science/journal/03010104 | |||||
| 抄録 | ||||||
| 内容記述タイプ | Abstract | |||||
| 内容記述 | The dynamics of photoexcited charge-transfer-to-solvent (CTTS) states of the I-(H2O)(n) (n = 4, 5 and 6) clusters has been studied using the on-the-fly direct dynamics technique in order to understand recent femtosecond pump-probe experiments from a theoretical viewpoint. The lowest triplet potential energy surface at the hybrid B3LYP density-functional electronic structure level was employed to model the CTTS singlet excited-state potential energy surface due to small singlet-triplet splittings. A total of 13 structures of the I-(H2O)(n) cluster were vertically excited with the initial kinetic energy being zero and subsequent trajectory simulations were performed up to 1.5-2.0 ps. It was found that features of time-evolution of vertical detachment energy of an excess electron and dipole moment along the trajectory is strongly dependent of the initial cluster structure employed. The simulations revealed that the structural change in the water network configuration due to breaking of hydrogen-bonds plays an important role in the dynamics. I-atom detachment from the cluster was not observed during simulation time but this result is presumably due to the too strong attractive interaction between I and H2O on the B3LYP potential energy surface. (C) 2007 Elsevier B.V. All rights reserved. | |||||
| 版 | ||||||
| 値 | [著者版] | |||||
| 出版タイプ | ||||||
| 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 | 2008-01-30 | |||||
| 日付タイプ | Created | |||||
| アイテムID | ||||||
| 値 | A1002410 | |||||
