| Item type |
学術雑誌論文 / Journal Article(1) |
| 公開日 |
2008-01-26 |
| タイトル |
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|
タイトル |
Relativistic calclation of nuclear magnetic shielding tensor including two-lectron spin-orbit interaction interactions |
|
言語 |
en |
| 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 |
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|
アクセス権 |
open access |
|
アクセス権URI |
http://purl.org/coar/access_right/c_abf2 |
| 著者 |
Ootani, Y
Yamaguti, H
Maeda, H
Fukui, H
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| 抄録 |
|
|
内容記述タイプ |
Abstract |
|
内容記述 |
A relativistic calculation of nuclear magnetic shielding tensor including two-electron spin-orbit interactions is performed. In order to reduce the computational load in evaluating the two-electron relativistic integrals, the charge density is approximated by a linear combination of the squares of s-type spatial basis functions. Including the two-electron spin-orbit interaction effect is found to improve the calculation results. c 2006 American Institute of Physics. |
| 書誌情報 |
The Journal of Chemical Physics
巻 125,
p. 164106-1-164106-4,
発行日 2006-10-27
|
| DOI |
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|
識別子タイプ |
DOI |
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関連識別子 |
http://doi.org/10.1063/1.2361292 |
| 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 |
|
|
出版者 |
American Institute of Physics |
|
言語 |
en |
| 著者版フラグ |
|
|
言語 |
en |
|
値 |
author |
| 出版タイプ |
|
|
出版タイプ |
AM |
|
出版タイプResource |
http://purl.org/coar/version/c_ab4af688f83e57aa |
JChemPhys_125_164106.pdf (83.4 kB)
