| 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 |
Decoupling of the Dirac equation correct to the third order for the magnetic perturbation |
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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 |
Ootani, Y
Maeda, H
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 two-component relativistic theory accurately decoupling the positive and negative states of the Dirac Hamiltonian that includes magnetic perturbations is derived. The derived theory eliminates all of the odd terms originating from the nuclear attraction potential V and the first-order odd terms originating from the magnetic vector potential A, which connect the positive states to the negative states. The electronic energy obtained by the decoupling is correct to the third order with respect to A due to the 2n+1 rule. The decoupling is exact for the magnetic shielding calculation. However, the calculation of the diamagnetic property requires both the positive and negative states of the unperturbed A=0 Hamiltonian. The derived theory is applied to the relativistic calculation of nuclear magnetic shielding tensors of HX X=F,Cl,Br, I systems at the Hartree-Fock level. The results indicate that such a substantially exact decoupling calculation well reproduces the four-omponent Dirac-Hartree-Fock results. |
| 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 127,
号 8,
p. 084117-1-084117-7,
発行日 2007-08-31
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| フォーマット |
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内容記述タイプ |
Other |
|
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 |
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_127_084117.pdf (121.2 kB)
