| Item type |
学術雑誌論文 / Journal Article(1) |
| 公開日 |
2010-05-28 |
| タイトル |
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タイトル |
Relativistic calculation of nuclear magnetic shielding using normalized elimination of the small component |
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言語 |
en |
| 言語 |
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言語 |
eng |
| 資源タイプ |
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資源 |
http://purl.org/coar/resource_type/c_6501 |
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タイプ |
journal article |
| アクセス権 |
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アクセス権 |
open access |
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アクセス権URI |
http://purl.org/coar/access_right/c_abf2 |
| 著者 |
Kudo, K
Maeda, H
Kawakubo, T
Ootani, Y
Funaki, M
Fukui, H
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| 抄録 |
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内容記述タイプ |
Abstract |
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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. |
| 内容記述 |
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内容記述タイプ |
Other |
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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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| DOI |
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識別子タイプ |
DOI |
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関連識別子 |
http://doi.org/10.1063/1.2204606 |
| フォーマット |
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内容記述タイプ |
Other |
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内容記述 |
application/pdf |
| 出版者 |
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出版者 |
American Institute of Physics |
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言語 |
en |
| 著者版フラグ |
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言語 |
en |
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値 |
publisher |
| 出版タイプ |
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出版タイプ |
VoR |
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出版タイプResource |
http://purl.org/coar/version/c_970fb48d4fbd8a85 |
baiofukui_1.pdf (129.1 kB)
