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Relativistic calculation of nuclear magnetic shielding using normalized elimination of the small component
https://kitami-it.repo.nii.ac.jp/records/7484
https://kitami-it.repo.nii.ac.jp/records/7484031b9cd5-50f7-4b60-9d40-4ed482aa6120
名前 / ファイル | ライセンス | アクション |
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baiofukui_1.pdf (129.1 kB)
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Item type | 学術雑誌論文 / Journal Article(1) | |||||
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公開日 | 2010-05-28 | |||||
タイトル | ||||||
タイトル | Relativistic calculation of nuclear magnetic shielding using normalized elimination of the small component | |||||
言語 | en | |||||
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言語 | eng | |||||
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資源タイプ識別子 | http://purl.org/coar/resource_type/c_6501 | |||||
資源タイプ | journal article | |||||
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アクセス権 | open access | |||||
アクセス権URI | http://purl.org/coar/access_right/c_abf2 | |||||
著者 |
Kudo, K
× Kudo, K× Maeda, H× Kawakubo, T× Ootani, Y× Funaki, M× Fukui, H |
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内容記述タイプ | Abstract | |||||
内容記述 | The normalized elimination of the small component (NESC) theory, recently proposed by Filatov and Cremer [J. Chem. Phys. 122, 064104 (2005) ], is extended to include magnetic interactions and applied to the calculation of the nuclear magnetic shielding in HX (X = F,Cl,Br,I) systems. The NESC calculations are performed at the levels of the zeroth-order regular approximation (ZORA) and the second-order regular approximation (SORA). The calculations show that the NESC-ZORA results are very close to the NESC-SORA results, except for the shielding of the I nucleus. Both the NESC-ZORA and NESC-SORA calculations yield very similar results to the previously reported values obtained using the relativistic infinite-order two-component coupled Hartree-Fock method. The difference between NESC-ZORA and NESC-SORA results is significant for the shieldings of iodine. | |||||
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内容記述タイプ | Other | |||||
内容記述 | c 2006 American Institute of Physics | |||||
書誌情報 |
Journal of Chemical Physics 巻 124, 号 22, p. 224106-1-224106-7, 発行日 2006 |
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識別子タイプ | DOI | |||||
関連識別子 | http://doi.org/10.1063/1.2204606 | |||||
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内容記述タイプ | Other | |||||
内容記述 | application/pdf | |||||
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出版者 | American Institute of Physics | |||||
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値 | publisher | |||||
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出版タイプ | VoR | |||||
出版タイプResource | http://purl.org/coar/version/c_970fb48d4fbd8a85 |