{"_buckets": {"deposit": "0344e993-916f-49fb-8a2a-7f0e83d2ebed"}, "_deposit": {"id": "12713", "owners": [], "pid": {"revision_id": 0, "type": "depid", "value": "12713"}, "status": "published"}, "_oai": {"id": "oai:soar-ir.repo.nii.ac.jp:00012713", "sets": ["1222"]}, "author_link": ["39047", "39048", "39049", "39050", "39051"], "item_1628147817048": {"attribute_name": "出版タイプ", "attribute_value_mlt": [{"subitem_version_resource": "http://purl.org/coar/version/c_ab4af688f83e57aa", "subitem_version_type": "AM"}]}, "item_6_biblio_info_6": {"attribute_name": "書誌情報", "attribute_value_mlt": [{"bibliographicIssueDates": {"bibliographicIssueDate": "2004-11-15", "bibliographicIssueDateType": "Issued"}, "bibliographicIssueNumber": "1-3", "bibliographicPageEnd": "34", "bibliographicPageStart": "25", "bibliographicVolumeNumber": "306", "bibliographic_titles": [{"bibliographic_title": "CHEMICAL PHYSICS"}]}]}, "item_6_description_30": {"attribute_name": "資源タイプ（コンテンツの種類）", "attribute_value_mlt": [{"subitem_description": "Article", "subitem_description_type": "Other"}]}, "item_6_description_31": {"attribute_name": "フォーマット：mimeタイプ", "attribute_value_mlt": [{"subitem_description": "application/pdf", "subitem_description_type": "Other"}]}, "item_6_description_5": {"attribute_name": "引用", "attribute_value_mlt": [{"subitem_description": "CHEMICAL PHYSICS. 306(1-3): 25-34 (2004)", "subitem_description_type": "Other"}]}, "item_6_link_3": {"attribute_name": "信州大学研究者総覧へのリンク", "attribute_value_mlt": [{"subitem_link_text": "Tanaka, N", "subitem_link_url": "http://soar-rd.shinshu-u.ac.jp/profile/ja.gpDFyhne.html"}, {"subitem_link_text": "Nishikiori, H", "subitem_link_url": "http://soar-rd.shinshu-u.ac.jp/profile/ja.upkFbpkh.html"}]}, "item_6_link_67": {"attribute_name": "WoS", "attribute_value_mlt": [{"subitem_link_text": "Web of Science", "subitem_link_url": "http://gateway.isiknowledge.com/gateway/Gateway.cgi?\u0026GWVersion=2\u0026SrcAuth=ShinshuUniv\u0026SrcApp=ShinshuUniv\u0026DestLinkType=FullRecord\u0026DestApp=WOS\u0026KeyUT=000224674000003"}]}, "item_6_publisher_4": {"attribute_name": "出版者", "attribute_value_mlt": [{"subitem_publisher": "ELSEVIER SCIENCE BV"}]}, "item_6_relation_46": {"attribute_name": "他の資源との関係：URI", "attribute_value_mlt": [{"subitem_relation_name": [{"subitem_relation_name_text": "http://www.elsevier.com/wps/find/journaldescription.authors/505699/description#description"}], "subitem_relation_type_id": {"subitem_relation_type_id_text": "http://www.elsevier.com/wps/find/journaldescription.authors/505699/description#description", "subitem_relation_type_select": "URI"}}]}, "item_6_relation_48": {"attribute_name": "DOI", "attribute_value_mlt": [{"subitem_relation_name": [{"subitem_relation_name_text": "10.1016/j.chemphys.2004.07.008"}], "subitem_relation_type_id": {"subitem_relation_type_id_text": "https://doi.org/10.1016/j.chemphys.2004.07.008", "subitem_relation_type_select": "DOI"}}]}, "item_6_select_64": {"attribute_name": "著者版フラグ", "attribute_value_mlt": [{"subitem_select_item": "author"}]}, "item_6_source_id_35": {"attribute_name": "ISSN", "attribute_value_mlt": [{"subitem_source_identifier": "0301-0104", "subitem_source_identifier_type": "ISSN"}]}, "item_6_source_id_39": {"attribute_name": "NII ISSN", "attribute_value_mlt": [{"subitem_source_identifier": "0301-0104", "subitem_source_identifier_type": "ISSN"}]}, "item_6_source_id_40": {"attribute_name": "書誌レコードID", "attribute_value_mlt": [{"subitem_source_identifier": "AA00602111", "subitem_source_identifier_type": "NCID"}]}, "item_6_text_70": {"attribute_name": "wosonly keywords", "attribute_value_mlt": [{"subitem_text_value": "DENSITY-FUNCTIONAL THEORY; ROTATIONAL SPECTRUM; MOLECULAR-STRUCTURE; INFRARED-SPECTRA; WAVE-FUNCTIONS; QUANTUM YIELD; BASIS-SETS; 193 NM; FLUORIDE; COF2"}]}, "item_6_textarea_68": {"attribute_name": "wosonly abstract", "attribute_value_mlt": [{"subitem_textarea_value": "Theoretical investigations of carbonyl halide complexes, FXCO-H2O (X = F, Cl) have been performed. Structures and vibrational frequencies are determined at the MP2 and B3LYP levels of theory with basis sets up to aug-cc-pVTZ. Two conformers of FXCO-H2O complex have been found. The structures of FXCO-H2O complexes are calculated to be (I) coplanar hydrogen-bonded and (II) angular with (CO)-O-... and (OH)-H-... contacts. Complexation causes the C=O bond elongation and the C-F bond contraction. NBO analysis revealed intermolecular charge transfers occur followed by intramolecular charge rearrangement. (C) 2004 Elsevier B.V. All rights reserved."}]}, "item_creator": {"attribute_name": "著者", "attribute_type": "creator", "attribute_value_mlt": [{"creatorNames": [{"creatorName": "Tanaka,  N"}], "nameIdentifiers": [{"nameIdentifier": "39047", "nameIdentifierScheme": "WEKO"}]}, {"creatorNames": [{"creatorName": "Tamezane,  T"}], "nameIdentifiers": [{"nameIdentifier": "39048", "nameIdentifierScheme": "WEKO"}]}, {"creatorNames": [{"creatorName": "Nishikiori,  H"}], "nameIdentifiers": [{"nameIdentifier": "39049", "nameIdentifierScheme": "WEKO"}]}, {"creatorNames": [{"creatorName": "Fujii,  T"}], "nameIdentifiers": [{"nameIdentifier": "39050", "nameIdentifierScheme": "WEKO"}]}, {"creatorNames": [{"creatorName": "Sisk,  WN"}], "nameIdentifiers": [{"nameIdentifier": "39051", "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": "2015-09-28"}], "displaytype": "detail", "download_preview_message": "", "file_order": 0, "filename": "2.pdf", "filesize": [{"value": "455.2 kB"}], "format": "application/pdf", "future_date_message": "", "is_thumbnail": false, "licensetype": "license_note", "mimetype": "application/pdf", "size": 455200.0, "url": {"label": "2.pdf", "url": "https://soar-ir.repo.nii.ac.jp/record/12713/files/2.pdf"}, "version_id": "da505990-f468-4c03-b994-fcca918d53bb"}]}, "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": "Theoretical studies on carbonyl halide-water complexes", "item_titles": {"attribute_name": "タイトル", "attribute_value_mlt": [{"subitem_title": "Theoretical studies on carbonyl halide-water complexes", "subitem_title_language": "en"}]}, "item_type_id": "6", "owner": "1", "path": ["1222"], "permalink_uri": "http://hdl.handle.net/10091/152", "pubdate": {"attribute_name": "PubDate", "attribute_value": "2007-04-13"}, "publish_date": "2007-04-13", "publish_status": "0", "recid": "12713", "relation": {}, "relation_version_is_last": true, "title": ["Theoretical studies on carbonyl halide-water complexes"], "weko_shared_id": -1}