{"created":"2023-05-15T11:01:33.177051+00:00","id":477,"links":{},"metadata":{"_buckets":{"deposit":"3e9ba1f8-ae8e-40fc-8a45-83d742bbbfbe"},"_deposit":{"created_by":2,"id":"477","owners":[2],"pid":{"revision_id":0,"type":"depid","value":"477"},"status":"published"},"_oai":{"id":"oai:nagaokaut.repo.nii.ac.jp:00000477","sets":["5:16:39:48"]},"author_link":["1526","1533","1525","1527","1523","1528","1530","1524","1532","1522","1529","1531"],"item_4_alternative_title_21":{"attribute_name":"その他のタイトル","attribute_value_mlt":[{"subitem_alternative_title":"A molecular orbital approach to the nature of Si-F bonding in fluorine doped silica"}]},"item_4_biblio_info_8":{"attribute_name":"書誌情報","attribute_value_mlt":[{"bibliographicIssueDates":{"bibliographicIssueDate":"1987-08-10","bibliographicIssueDateType":"Issued"},"bibliographicPageEnd":"26","bibliographicPageStart":"23","bibliographicVolumeNumber":"9","bibliographic_titles":[{"bibliographic_title":"長岡技術科学大学研究報告"}]}]},"item_4_description_5":{"attribute_name":"抄録","attribute_value_mlt":[{"subitem_description":"MNDO, a semiempirical SCF-MO method, was applied to the study of the nature of Si-F bonding in fluorine doped silica. The clusters Si(OH)\\_4_, Si(OH)\\_3_\\^+^, Si(OH)\\_3_X(X;f, Cl, BR, I), SiO\\_4_[Si(OH)\\_3_]\\_4_ and SiO\\_3_ [Si(OH)\\_3_]\\_3_F were treated in this study. The dissociation energies and two center energies of the Si-X bondings were calculated. The Si-F bonding was shown to be a stable bonding in comparison with the other Si-X bonding. In the calculations of SiO\\_4_[Si(OH)\\_3_]\\_4_ and SiO\\_3_[Si(OH)\\_3_]\\_3_F, charge rearrangements occurred on the Si-O linkages owing to the substitution of -OSi(OH)\\_3_ for F. The nearest neighboring Si-O bondings to Si-Fbonding were shortened and the secondary nearest neighboring Si-O bondings were lengthened. This phenomena agree with the prediction of the Gutmann’s bond length variation rule.","subitem_description_type":"Abstract"}]},"item_4_full_name_3":{"attribute_name":"著者別名","attribute_value_mlt":[{"nameIdentifiers":[{"nameIdentifier":"1526","nameIdentifierScheme":"WEKO"}],"names":[{"name":"ウチダ, ノゾム"}]},{"nameIdentifiers":[{"nameIdentifier":"1527","nameIdentifierScheme":"WEKO"}],"names":[{"name":"マエカワ, タカシ"}]},{"nameIdentifiers":[{"nameIdentifier":"1528","nameIdentifierScheme":"WEKO"}],"names":[{"name":"シンメイ, マサヒロ"}]},{"nameIdentifiers":[{"nameIdentifier":"1529","nameIdentifierScheme":"WEKO"}],"names":[{"name":"ヨコカワ, トシオ"}]},{"nameIdentifiers":[{"nameIdentifier":"1530","nameIdentifierScheme":"WEKO"}],"names":[{"name":"Uchida, Nozomu"}]},{"nameIdentifiers":[{"nameIdentifier":"1531","nameIdentifierScheme":"WEKO"}],"names":[{"name":"Maekawa, Takashi"}]},{"nameIdentifiers":[{"nameIdentifier":"1532","nameIdentifierScheme":"WEKO"}],"names":[{"name":"Shinmei, Masahiro"}]},{"nameIdentifiers":[{"nameIdentifier":"1533","nameIdentifierScheme":"WEKO"}],"names":[{"name":"Yokokawa, Toshio"}]}]},"item_4_publisher_35":{"attribute_name":"出版者","attribute_value_mlt":[{"subitem_publisher":"長岡技術科学大学"}]},"item_4_source_id_11":{"attribute_name":"書誌レコードID","attribute_value_mlt":[{"subitem_source_identifier":"AN00177120","subitem_source_identifier_type":"NCID"}]},"item_4_source_id_9":{"attribute_name":"ISSN","attribute_value_mlt":[{"subitem_source_identifier":"0388-5631","subitem_source_identifier_type":"ISSN"}]},"item_4_text_4":{"attribute_name":"著者所属","attribute_value_mlt":[{"subitem_text_value":"長岡技術科学大学化学系"},{"subitem_text_value":"北海道大学理学部"},{"subitem_text_value":"三重大学教育学部"},{"subitem_text_value":"北海道大学理学部"}]},"item_4_version_type_18":{"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":"内田, 希"}],"nameIdentifiers":[{"nameIdentifier":"1522","nameIdentifierScheme":"WEKO"}]},{"creatorNames":[{"creatorName":"前川, 尚"}],"nameIdentifiers":[{"nameIdentifier":"1523","nameIdentifierScheme":"WEKO"}]},{"creatorNames":[{"creatorName":"神明, 正弘"}],"nameIdentifiers":[{"nameIdentifier":"1524","nameIdentifierScheme":"WEKO"}]},{"creatorNames":[{"creatorName":"横川, 俊雄"}],"nameIdentifiers":[{"nameIdentifier":"1525","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":"2018-08-03"}],"displaytype":"detail","filename":"K9_4.pdf","filesize":[{"value":"210.9 kB"}],"format":"application/pdf","licensetype":"license_note","mimetype":"application/pdf","url":{"label":"K9_4.pdf","url":"https://nagaokaut.repo.nii.ac.jp/record/477/files/K9_4.pdf"},"version_id":"23a85b80-0388-4f23-adb8-f11f0d573c18"}]},"item_keyword":{"attribute_name":"キーワード","attribute_value_mlt":[{"subitem_subject":"molecular orbital","subitem_subject_scheme":"Other"},{"subitem_subject":"MNDO","subitem_subject_scheme":"Other"},{"subitem_subject":"fluorine","subitem_subject_scheme":"Other"}]},"item_language":{"attribute_name":"言語","attribute_value_mlt":[{"subitem_language":"jpn"}]},"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":"含フッ素シリカ中のSi-F結合に関する分子軌道法を用いた研究","item_titles":{"attribute_name":"タイトル","attribute_value_mlt":[{"subitem_title":"含フッ素シリカ中のSi-F結合に関する分子軌道法を用いた研究"}]},"item_type_id":"4","owner":"2","path":["48"],"pubdate":{"attribute_name":"公開日","attribute_value":"2011-02-15"},"publish_date":"2011-02-15","publish_status":"0","recid":"477","relation_version_is_last":true,"title":["含フッ素シリカ中のSi-F結合に関する分子軌道法を用いた研究"],"weko_creator_id":"2","weko_shared_id":-1},"updated":"2023-05-15T11:28:14.855249+00:00"}