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  1. 学術雑誌掲載済論文
  2. 和雑誌

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

https://kitami-it.repo.nii.ac.jp/records/7486
https://kitami-it.repo.nii.ac.jp/records/7486
eecbff39-dd98-41c4-a7eb-037eb3781864
名前 / ファイル ライセンス アクション
baiofukui_3.pdf baiofukui_3.pdf (171.0 kB)
Item type 学術雑誌論文 / Journal Article(1)
公開日 2010-05-28
タイトル
言語 en
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
言語
言語 eng
資源タイプ
資源 http://purl.org/coar/resource_type/c_6501
タイプ journal article
アクセス権
アクセス権 open access
アクセス権URI http://purl.org/coar/access_right/c_abf2
著者 Hamaya, S

× Hamaya, S

WEKO 38424

en Hamaya, S

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Maeda, H

× Maeda, H

WEKO 38425

en Maeda, H

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Funaki, M

× Funaki, M

WEKO 38426

en Funaki, M

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Fukui, H

× Fukui, H

WEKO 38427

en Fukui, H

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抄録
内容記述タイプ Abstract
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
内容記述タイプ Other
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
DOI
識別子タイプ DOI
関連識別子 http://doi.org/10.1063/1.3028047
フォーマット
内容記述タイプ Other
内容記述 application/pdf
出版者
出版者 American Institute of Physics
著者版フラグ
値 publisher
出版タイプ
出版タイプ VoR
出版タイプResource http://purl.org/coar/version/c_970fb48d4fbd8a85
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