{"created":"2023-05-15T12:30:52.748911+00:00","id":454,"links":{},"metadata":{"_buckets":{"deposit":"945d4b20-6659-4c78-8f79-4e6cb39040e4"},"_deposit":{"created_by":2,"id":"454","owners":[2],"pid":{"revision_id":0,"type":"depid","value":"454"},"status":"published"},"_oai":{"id":"oai:fit.repo.nii.ac.jp:00000454","sets":["256:257:301"]},"author_link":["2166","2772","2165"],"item_3_biblio_info_6":{"attribute_name":"書誌情報","attribute_value_mlt":[{"bibliographicIssueDates":{"bibliographicIssueDate":"2010-02-28","bibliographicIssueDateType":"Issued"},"bibliographicIssueNumber":"2","bibliographicPageEnd":"134","bibliographicPageStart":"129","bibliographicVolumeNumber":"42","bibliographic_titles":[{"bibliographic_title":"福岡工業大学研究論集"}]}]},"item_3_description_17":{"attribute_name":"フォーマット","attribute_value_mlt":[{"subitem_description":"application/pdf","subitem_description_type":"Other"}]},"item_3_description_47":{"attribute_name":"資源タイプ","attribute_value_mlt":[{"subitem_description":"論文(Article)","subitem_description_type":"Other"}]},"item_3_description_5":{"attribute_name":"内容記述","attribute_value_mlt":[{"subitem_description":"The normal vibrations were calculated for 256 molecules,whose 3803 normal vibrations were reasonably assigned, with the Gaussian03 program based on the B3LYP method using the basis sets of 6-311＋＋G(d,p), 6-311G(d,p), 6-31＋＋G(d,p), 6-31G(d,p) and 6-31G(d). Detailed analysis of the plots of the assigned vibrational wavenumbers against the calculated wavenumbers indicates that the relation between the calculated and observed vibrational wavenumbers is well expressed by a quadratic scaling function. The agreement between the observed and scaled wavenumbers by the proposed quadratic scaling function is satisfactory well.","subitem_description_type":"Other"}]},"item_3_full_name_2":{"attribute_name":"著者(ヨミ)","attribute_value_mlt":[{"nameIdentifiers":[{"nameIdentifier":"2772","nameIdentifierScheme":"WEKO"}],"names":[{"name":"オオサキ, トモエ"}]}]},"item_3_full_name_3":{"attribute_name":"別言語の著者","attribute_value_mlt":[{"nameIdentifiers":[{"nameIdentifier":"2166","nameIdentifierScheme":"WEKO"}],"names":[{"name":"大崎, 知恵"}]}]},"item_3_publisher_37":{"attribute_name":"出版者","attribute_value_mlt":[{"subitem_publisher":"福岡工業大学"}]},"item_3_source_id_7":{"attribute_name":"ISSN","attribute_value_mlt":[{"subitem_source_identifier":"02876620","subitem_source_identifier_type":"ISSN"}]},"item_3_source_id_9":{"attribute_name":"書誌レコードID","attribute_value_mlt":[{"subitem_source_identifier":"AN10036974","subitem_source_identifier_type":"NCID"}]},"item_3_text_18":{"attribute_name":"形態","attribute_value_mlt":[{"subitem_text_value":"1046533 bytes"}]},"item_3_text_38":{"attribute_name":"出版者（ヨミ）","attribute_value_mlt":[{"subitem_text_value":"フクオカ コウギョウ ダイガク"}]},"item_3_text_39":{"attribute_name":"別言語の出版者","attribute_value_mlt":[{"subitem_text_value":"Fukuoka Institute of Technology"}]},"item_3_text_48":{"attribute_name":"資源タイプ・ローカル","attribute_value_mlt":[{"subitem_text_value":"紀要論文"}]},"item_3_text_49":{"attribute_name":"資源タイプ・NII","attribute_value_mlt":[{"subitem_text_value":"Departmental Bulletin Paper"}]},"item_3_text_50":{"attribute_name":"資源タイプ・DCMI","attribute_value_mlt":[{"subitem_text_value":"text"}]},"item_3_text_51":{"attribute_name":"資源タイプ・ローカル表示コード","attribute_value_mlt":[{"subitem_text_value":"02"}]},"item_3_version_type_19":{"attribute_name":"著者版フラグ","attribute_value_mlt":[{"subitem_version_resource":"http://purl.org/coar/version/c_970fb48d4fbd8a85","subitem_version_type":"VoR"}]},"item_creator":{"attribute_name":"著者","attribute_type":"creator","attribute_value_mlt":[{"creatorNames":[{"creatorName":"OSAKI, Tomoe"}],"nameIdentifiers":[{"nameIdentifier":"2165","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":"2020-09-14"}],"displaytype":"detail","filename":"11478-1005_p129大崎　知恵.pdf","filesize":[{"value":"1.0 MB"}],"format":"application/pdf","licensetype":"license_note","mimetype":"application/pdf","url":{"label":"11478-1005_p129大崎　知恵.pdf","url":"https://fit.repo.nii.ac.jp/record/454/files/11478-1005_p129大崎　知恵.pdf"},"version_id":"ca1b9304-d564-4e60-b335-160b0fb56551"}]},"item_keyword":{"attribute_name":"キーワード","attribute_value_mlt":[{"subitem_subject":"Normal vibrations","subitem_subject_scheme":"Other"},{"subitem_subject":"ab initio MO","subitem_subject_scheme":"Other"},{"subitem_subject":"B3LYP calculation","subitem_subject_scheme":"Other"},{"subitem_subject":"Scaling of wavenumbers","subitem_subject_scheme":"Other"},{"subitem_subject":"Normal vibrations","subitem_subject_language":"en","subitem_subject_scheme":"Other"},{"subitem_subject":"ab initio MO","subitem_subject_language":"en","subitem_subject_scheme":"Other"},{"subitem_subject":"B3LYP calculation","subitem_subject_language":"en","subitem_subject_scheme":"Other"},{"subitem_subject":"Scaling of wavenumbers","subitem_subject_language":"en","subitem_subject_scheme":"Other"}]},"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":"departmental bulletin paper","resourceuri":"http://purl.org/coar/resource_type/c_6501"}]},"item_title":"Quadratic scaling functions for obtaining Normal vibrational wavenumbers from the B3LYP calculation","item_titles":{"attribute_name":"タイトル","attribute_value_mlt":[{"subitem_title":"Quadratic scaling functions for obtaining Normal vibrational wavenumbers from the B3LYP calculation"}]},"item_type_id":"3","owner":"2","path":["301"],"pubdate":{"attribute_name":"公開日","attribute_value":"2018-07-05"},"publish_date":"2018-07-05","publish_status":"0","recid":"454","relation_version_is_last":true,"title":["Quadratic scaling functions for obtaining Normal vibrational wavenumbers from the B3LYP calculation"],"weko_creator_id":"2","weko_shared_id":2},"updated":"2023-05-15T13:49:15.938727+00:00"}