| Item type |
学術雑誌論文 / Journal Article(1) |
| 公開日 |
2008-01-29 |
| 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. II. Consideration of perturbations in the metric operator |
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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 |
|
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 |
Maeda, H
Ootani, Y
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 |
A previous relativistic shielding calculation theory based on the regular approximation to the normalized elimination of the small component approach is improved by the inclusion of the magnetic interaction term contained in the metric operator. In order to consider effects of the metric perturbation, the self-consistent perturbation theory is used for the case of perturbation-dependent overlap integrals. The calculation results show that the second-order regular approximation results obtained for the isotropic shielding constants of halogen nuclei are well improved by the inclusion of the metric perturbation to reproduce the fully relativistic four-component Dirac-Hartree-Fock results. However, it is shown that the metric perturbation hardly or does not affect the anisotropy of the halogen shielding tensors and the proton magnetic shieldings. |
| 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) 2007 American Institute of Physics. |
| 書誌情報 |
The Journal of Chemical Physics
巻 126,
号 17,
p. 17402-1-17402-6,
発行日 2007-05-03
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| 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 |
|
言語 |
en |
| 著者版フラグ |
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言語 |
en |
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値 |
author |
| 出版タイプ |
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出版タイプ |
AM |
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出版タイプResource |
http://purl.org/coar/version/c_ab4af688f83e57aa |
JChemPhys_126_174102.pdf (104.7 kB)
