{"created":"2021-03-01T05:59:56.237972+00:00","id":7484,"links":{},"metadata":{"_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":["1:87"]},"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":[{}]},{"creatorNames":[{"creatorName":"Maeda, H","creatorNameLang":"en"}],"nameIdentifiers":[{}]},{"creatorNames":[{"creatorName":"Kawakubo, T","creatorNameLang":"en"}],"nameIdentifiers":[{}]},{"creatorNames":[{"creatorName":"Ootani, Y","creatorNameLang":"en"}],"nameIdentifiers":[{}]},{"creatorNames":[{"creatorName":"Funaki, M","creatorNameLang":"en"}],"nameIdentifiers":[{}]},{"creatorNames":[{"creatorName":"Fukui, H","creatorNameLang":"en"}],"nameIdentifiers":[{}]}]},"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","filename":"baiofukui_1.pdf","filesize":[{"value":"129.1 kB"}],"format":"application/pdf","licensetype":"license_note","mimetype":"application/pdf","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"],"pubdate":{"attribute_name":"PubDate","attribute_value":"2010-05-28"},"publish_date":"2010-05-28","publish_status":"0","recid":"7484","relation_version_is_last":true,"title":["Relativistic calculation of nuclear magnetic shielding using normalized elimination of the small component"],"weko_creator_id":"1","weko_shared_id":-1},"updated":"2022-12-13T02:22:30.927528+00:00"}