| 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 tensor using the regular approximation to the normalized elimination of the small component. III. Introduction of gauge-including atomic orbitals and a finite-size nuclear model |
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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 |
Hamaya, S
Maeda, H
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 relativistic calculation of nuclear magnetic shielding tensors in hydrogen halides is performed using the second-order regular approximation to the normalized elimination of the small component (SORA-NESC) method with the inclusion of the perturbation terms from the metric operator. This computational scheme is denoted as SORA-Met. The SORA-Met calculation yields anisotropies, Δσ = σ∥?σ⊥, for the halogen nuclei in hydrogen halides that are too small. In the NESC theory, the small component of the spinor is combined to the large component via the operator ?U/2c, in which = +, U is a nonunitary transformation operator, and c ? 137.036?a.u. is the velocity of light. The operator U depends on the vector potential (i.e., the magnetic perturbations in the system) with the leading order c?2 and the magnetic perturbation terms of U contribute to the Hamiltonian and metric operators of the system in the leading order c?4. It is shown that the small Δσ for halogen nuclei found in our previous studies is related to the neglect of the U(0,1) perturbation operator of U, which is independent of the external magnetic field and of the first order with respect to the nuclear magnetic dipole moment. Introduction of gauge-including atomic orbitals and a finite-size nuclear model is also discussed. |
| 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 2008 American Institute of Physics |
| 書誌情報 |
Journal of Chemical Physics
巻 129,
号 22,
p. 224103-1-224103-10,
発行日 2008
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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/10.1063/1.3028047 |
| 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_3.pdf (171.0 kB)
