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Path integral molecular dynamics calculations of the H-6(+) and D-6(+) clusters on an ab initio potential energy surface
https://sucra.repo.nii.ac.jp/records/13056
https://sucra.repo.nii.ac.jp/records/13056b7d7211a-1ec7-4738-96e2-201f23e926b4
名前 / ファイル | ライセンス | アクション |
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A1002403.pdf (1.2 MB)
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Item type | 学術雑誌論文 / Journal Article(1) | |||||
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公開日 | 2008-01-24 | |||||
タイトル | ||||||
タイトル | Path integral molecular dynamics calculations of the H-6(+) and D-6(+) clusters on an ab initio potential energy surface | |||||
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 | |||||
著者 |
高柳, 敏幸
× 高柳, 敏幸 |
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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(別言語) | ||||||
Graduate School of Science and Engineering, Saitama University | ||||||
書誌情報 |
CHEMICAL PHYSICS LETTERS 巻 449, 号 1-3, p. 28-32, 発行日 2007 |
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年月次 | ||||||
2007-11 | ||||||
出版者名 | ||||||
出版者 | ELSEVIER SCIENCE BV | |||||
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.2007.10.032 | |||||
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 | Path integral molecular dynamics simulations for the H-6(+) and D-6(+) cluster cations have been carried out in order to understand the floppy nature of their molecular structure due to quantum-mechanical fluctuation. A full-dimensional analytical potential energy surface for the ground electronic state of H-6(+) has been developed on the basis of accurate ab initio electronic structure calculations at the CCSD(T)/cc-pVTZ level. It is found that the outer H-2(D-2) nuclei rotate almost freely and that the probability density distributions of the central H-2(D-2) nuclei show strong spatial delocalization. (c) 2007 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 | 2008-01-24 | |||||
日付タイプ | Created | |||||
アイテムID | ||||||
A1002403 |