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X-ray photoelectron spectroscopy of Thymine and 5-Bromouracil studied by Symmetry-Adapted-Cluster Configuration-Interaction (SAC-CI) theory
https://repo.qst.go.jp/records/2000178
https://repo.qst.go.jp/records/2000178a081bb84-e313-418a-add5-73792ef35cfc
| アイテムタイプ | 学術雑誌論文 / Journal Article(1) | |||||||||||||
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| 公開日 | 2023-07-03 | |||||||||||||
| タイトル | ||||||||||||||
| タイトル | X-ray photoelectron spectroscopy of Thymine and 5-Bromouracil studied by Symmetry-Adapted-Cluster Configuration-Interaction (SAC-CI) theory | |||||||||||||
| 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 | |||||||||||||
| 著者 |
Yusaku I. Kurokawa
× Yusaku I. Kurokawa
× Hiroshi Nakatsuji
× Misaki Hirato
× Yokoya Akinari
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| 抄録 | ||||||||||||||
| 内容記述タイプ | Abstract | |||||||||||||
| 内容記述 | The X-ray Photoelectron Spectra (XPS) of thymine (T) and 5-Bromouracil (BrU) were studied and assigned using Symmetry-Adapted-Cluster Configuration-Interaction (SAC-CI) theory. The differences between theory and experiment were within 1.0 eV when compared with the spectra measured in vacuum conditions. It was clarified that inner-core ionization processes involve many electronic processes like ionizations, accompanying excitations, reorganizations, and electron correlations. Therefore, accurate calculations require both good theory and good basis set. The present SAC-CI calculations with extended basis sets including even Rydberg basis functions may satisfy these requirements. |
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| 書誌情報 |
Chemical Physics Letters 巻 805, p. 139957, 発行日 2022-08 |
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| 出版者 | Elsevier | |||||||||||||
| ISSN | ||||||||||||||
| 収録物識別子タイプ | ISSN | |||||||||||||
| 収録物識別子 | 0009-2614 | |||||||||||||
| DOI | ||||||||||||||
| 識別子タイプ | DOI | |||||||||||||
| 関連識別子 | 10.1016/j.cplett.2022.139957 | |||||||||||||
