WEKO3
アイテム
{"_buckets": {"deposit": "380d4a7d-5edc-449f-b5b4-c61ccfc7272e"}, "_deposit": {"id": "7484", "owners": [], "pid": {"revision_id": 0, "type": "depid", "value": "7484"}, "status": "published"}, "_oai": {"id": "oai:kitami-it.repo.nii.ac.jp:00007484", "sets": ["87"]}, "author_link": ["38415", "38416", "38417", "38418", "38419", "38420"], "item_1646810750418": {"attribute_name": "出版タイプ", "attribute_value_mlt": [{"subitem_version_resource": "http://purl.org/coar/version/c_970fb48d4fbd8a85", "subitem_version_type": "VoR"}]}, "item_3_biblio_info_186": {"attribute_name": "書誌情報", "attribute_value_mlt": [{"bibliographicIssueDates": {"bibliographicIssueDate": "2006", "bibliographicIssueDateType": "Issued"}, "bibliographicIssueNumber": "22", "bibliographicPageEnd": "224106-7", "bibliographicPageStart": "224106-1", "bibliographicVolumeNumber": "124", "bibliographic_titles": [{"bibliographic_title": "Journal of Chemical Physics"}]}]}, "item_3_description_184": {"attribute_name": "抄録", "attribute_value_mlt": [{"subitem_description": "The normalized elimination of the small component (NESC) theory, recently proposed by Filatov and Cremer [J. Chem. Phys. 122, 064104 (2005) ], is extended to include magnetic interactions and applied to the calculation of the nuclear magnetic shielding in HX (X = F,Cl,Br,I) systems. The NESC calculations are performed at the levels of the zeroth-order regular approximation (ZORA) and the second-order regular approximation (SORA). The calculations show that the NESC-ZORA results are very close to the NESC-SORA results, except for the shielding of the I nucleus. Both the NESC-ZORA and NESC-SORA calculations yield very similar results to the previously reported values obtained using the relativistic infinite-order two-component coupled Hartree-Fock method. The difference between NESC-ZORA and NESC-SORA results is significant for the shieldings of iodine.", "subitem_description_type": "Abstract"}]}, "item_3_description_185": {"attribute_name": "内容記述", "attribute_value_mlt": [{"subitem_description": "c 2006 American Institute of Physics", "subitem_description_type": "Other"}]}, "item_3_description_194": {"attribute_name": "フォーマット", "attribute_value_mlt": [{"subitem_description": "application/pdf", "subitem_description_type": "Other"}]}, "item_3_publisher_212": {"attribute_name": "出版者", "attribute_value_mlt": [{"subitem_publisher": "American Institute of Physics"}]}, "item_3_relation_191": {"attribute_name": "DOI", "attribute_value_mlt": [{"subitem_relation_type_id": {"subitem_relation_type_id_text": "http://doi.org/10.1063/1.2204606", "subitem_relation_type_select": "DOI"}}]}, "item_3_select_195": {"attribute_name": "著者版フラグ", "attribute_value_mlt": [{"subitem_select_item": "publisher"}]}, "item_access_right": {"attribute_name": "アクセス権", "attribute_value_mlt": [{"subitem_access_right": "open access", "subitem_access_right_uri": "http://purl.org/coar/access_right/c_abf2"}]}, "item_creator": {"attribute_name": "著者", "attribute_type": "creator", "attribute_value_mlt": [{"creatorNames": [{"creatorName": "Kudo, K", "creatorNameLang": "en"}], "nameIdentifiers": [{"nameIdentifier": "38415", "nameIdentifierScheme": "WEKO"}]}, {"creatorNames": [{"creatorName": "Maeda, H", "creatorNameLang": "en"}], "nameIdentifiers": [{"nameIdentifier": "38416", "nameIdentifierScheme": "WEKO"}]}, {"creatorNames": [{"creatorName": "Kawakubo, T", "creatorNameLang": "en"}], "nameIdentifiers": [{"nameIdentifier": "38417", "nameIdentifierScheme": "WEKO"}]}, {"creatorNames": [{"creatorName": "Ootani, Y", "creatorNameLang": "en"}], "nameIdentifiers": [{"nameIdentifier": "38418", "nameIdentifierScheme": "WEKO"}]}, {"creatorNames": [{"creatorName": "Funaki, M", "creatorNameLang": "en"}], "nameIdentifiers": [{"nameIdentifier": "38419", "nameIdentifierScheme": "WEKO"}]}, {"creatorNames": [{"creatorName": "Fukui, H", "creatorNameLang": "en"}], "nameIdentifiers": [{"nameIdentifier": "38420", "nameIdentifierScheme": "WEKO"}]}]}, "item_files": {"attribute_name": "ファイル情報", "attribute_type": "file", "attribute_value_mlt": [{"accessrole": "open_date", "date": [{"dateType": "Available", "dateValue": "2016-11-22"}], "displaytype": "detail", "download_preview_message": "", "file_order": 0, "filename": "baiofukui_1.pdf", "filesize": [{"value": "129.1 kB"}], "format": "application/pdf", "future_date_message": "", "is_thumbnail": false, "licensetype": "license_note", "mimetype": "application/pdf", "size": 129100.0, "url": {"label": "baiofukui_1.pdf", "url": "https://kitami-it.repo.nii.ac.jp/record/7484/files/baiofukui_1.pdf"}, "version_id": "38d10fa9-be28-45be-95b4-9c3ad8f4bd98"}]}, "item_language": {"attribute_name": "言語", "attribute_value_mlt": [{"subitem_language": "eng"}]}, "item_resource_type": {"attribute_name": "資源タイプ", "attribute_value_mlt": [{"resourcetype": "journal article", "resourceuri": "http://purl.org/coar/resource_type/c_6501"}]}, "item_title": "Relativistic calculation of nuclear magnetic shielding using normalized elimination of the small component", "item_titles": {"attribute_name": "タイトル", "attribute_value_mlt": [{"subitem_title": "Relativistic calculation of nuclear magnetic shielding using normalized elimination of the small component", "subitem_title_language": "en"}]}, "item_type_id": "3", "owner": "1", "path": ["87"], "permalink_uri": "https://kitami-it.repo.nii.ac.jp/records/7484", "pubdate": {"attribute_name": "PubDate", "attribute_value": "2010-05-28"}, "publish_date": "2010-05-28", "publish_status": "0", "recid": "7484", "relation": {}, "relation_version_is_last": true, "title": ["Relativistic calculation of nuclear magnetic shielding using normalized elimination of the small component"], "weko_shared_id": -1}
Relativistic calculation of nuclear magnetic shielding using normalized elimination of the small component
https://kitami-it.repo.nii.ac.jp/records/7484
https://kitami-it.repo.nii.ac.jp/records/7484031b9cd5-50f7-4b60-9d40-4ed482aa6120
名前 / ファイル | ライセンス | アクション |
---|---|---|
baiofukui_1.pdf (129.1 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 using normalized elimination of the small component | |||||
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 |
Kudo, K
× Kudo, K× Maeda, H× Kawakubo, T× Ootani, Y× Funaki, M× Fukui, H |
|||||
抄録 | ||||||
内容記述タイプ | Abstract | |||||
内容記述 | The normalized elimination of the small component (NESC) theory, recently proposed by Filatov and Cremer [J. Chem. Phys. 122, 064104 (2005) ], is extended to include magnetic interactions and applied to the calculation of the nuclear magnetic shielding in HX (X = F,Cl,Br,I) systems. The NESC calculations are performed at the levels of the zeroth-order regular approximation (ZORA) and the second-order regular approximation (SORA). The calculations show that the NESC-ZORA results are very close to the NESC-SORA results, except for the shielding of the I nucleus. Both the NESC-ZORA and NESC-SORA calculations yield very similar results to the previously reported values obtained using the relativistic infinite-order two-component coupled Hartree-Fock method. The difference between NESC-ZORA and NESC-SORA results is significant for the shieldings of iodine. | |||||
内容記述 | ||||||
内容記述タイプ | Other | |||||
内容記述 | c 2006 American Institute of Physics | |||||
書誌情報 |
Journal of Chemical Physics 巻 124, 号 22, p. 224106-1-224106-7, 発行日 2006 |
|||||
DOI | ||||||
識別子タイプ | DOI | |||||
関連識別子 | http://doi.org/10.1063/1.2204606 | |||||
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 |