{"_buckets": {"deposit": "419ef2df-c3eb-4194-90c6-4a9a81b0f280"}, "_deposit": {"id": "12285", "owners": [], "pid": {"revision_id": 0, "type": "depid", "value": "12285"}, "status": "published"}, "_oai": {"id": "oai:nagoya.repo.nii.ac.jp:00012285", "sets": ["696"]}, "author_link": ["38790", "38791", "38792", "38793", "38794"], "item_10_biblio_info_6": {"attribute_name": "書誌情報", "attribute_value_mlt": [{"bibliographicIssueDates": {"bibliographicIssueDate": "2010-06", "bibliographicIssueDateType": "Issued"}, "bibliographicIssueNumber": "21", "bibliographicPageEnd": "214705", "bibliographicPageStart": "214705", "bibliographicVolumeNumber": "132", "bibliographic_titles": [{"bibliographic_title": "THE JOURNAL OF CHEMICAL PHYSICS", "bibliographic_titleLang": "en"}]}]}, "item_10_description_4": {"attribute_name": "抄録", "attribute_value_mlt": [{"subitem_description": "Starting from the structure of the (TTM-TTP)I3 molecular-based material, we examine the characteristics of frontier molecular orbitals using ab initio (CASSCF/CASPT2) configurations interaction calculations. It is shown that the singly occupied and second-highest-occupied molecular orbitals are close to each other, i.e., this compound should be regarded as a two-orbital system. By dividing virtually the [TTM-TTP] molecule into three fragments, an effective model is constructed to rationalize the origin of this picture. In order to investigate the low-temperature, symmetry breaking experimentally observed in the crystal, the electronic distribution in a pair of [TTM-TTP] molecules is analyzed from CASPT2 calculations. Our inspection supports and explains the speculated intramolecular charge ordering which is likely to give rise to low-energy magnetic properties.", "subitem_description_language": "en", "subitem_description_type": "Abstract"}]}, "item_10_identifier_60": {"attribute_name": "URI", "attribute_value_mlt": [{"subitem_identifier_type": "HDL", "subitem_identifier_uri": "http://hdl.handle.net/2237/14165"}, {"subitem_identifier_type": "DOI", "subitem_identifier_uri": "http://dx.doi.org/10.1063/1.3432764"}]}, "item_10_publisher_32": {"attribute_name": "出版者", "attribute_value_mlt": [{"subitem_publisher": "American Institute of Physics", "subitem_publisher_language": "en"}]}, "item_10_relation_11": {"attribute_name": "DOI", "attribute_value_mlt": [{"subitem_relation_type": "isVersionOf", "subitem_relation_type_id": {"subitem_relation_type_id_text": "https://doi.org/10.1063/1.3432764", "subitem_relation_type_select": "DOI"}}]}, "item_10_rights_12": {"attribute_name": "権利", "attribute_value_mlt": [{"subitem_rights": "Copyright (2010) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.", "subitem_rights_language": "en"}]}, "item_10_select_15": {"attribute_name": "著者版フラグ", "attribute_value_mlt": [{"subitem_select_item": "publisher"}]}, "item_10_source_id_7": {"attribute_name": "ISSN", "attribute_value_mlt": [{"subitem_source_identifier": "0021-9606", "subitem_source_identifier_type": "PISSN"}]}, "item_10_text_14": {"attribute_name": "フォーマット", "attribute_value_mlt": [{"subitem_text_value": "application/pdf"}]}, "item_1615787544753": {"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_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": "Bonnet, Marie-Laure", "creatorNameLang": "en"}], "nameIdentifiers": [{"nameIdentifier": "38790", "nameIdentifierScheme": "WEKO"}]}, {"creatorNames": [{"creatorName": "Robert, Vincent", "creatorNameLang": "en"}], "nameIdentifiers": [{"nameIdentifier": "38791", "nameIdentifierScheme": "WEKO"}]}, {"creatorNames": [{"creatorName": "Tsuchiizu, Masahisa", "creatorNameLang": "en"}], "nameIdentifiers": [{"nameIdentifier": "38792", "nameIdentifierScheme": "WEKO"}]}, {"creatorNames": [{"creatorName": "Omori, Yukiko", "creatorNameLang": "en"}], "nameIdentifiers": [{"nameIdentifier": "38793", "nameIdentifierScheme": "WEKO"}]}, {"creatorNames": [{"creatorName": "Suzumura, Yoshikazu", "creatorNameLang": "en"}], "nameIdentifiers": [{"nameIdentifier": "38794", "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": "2018-02-20"}], "displaytype": "detail", "download_preview_message": "", "file_order": 0, "filename": "GetPDFServlet.pdf", "filesize": [{"value": "532.9 kB"}], "format": "application/pdf", "future_date_message": "", "is_thumbnail": false, "licensetype": "license_note", "mimetype": "application/pdf", "size": 532900.0, "url": {"label": "GetPDFServlet.pdf", "objectType": "fulltext", "url": "https://nagoya.repo.nii.ac.jp/record/12285/files/GetPDFServlet.pdf"}, "version_id": "7ff8e048-39ed-4297-ac36-14dd7772c9b5"}]}, "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": "Intramolecular charge ordering in the multi molecular orbital system (TTM-TTP)I3", "item_titles": {"attribute_name": "タイトル", "attribute_value_mlt": [{"subitem_title": "Intramolecular charge ordering in the multi molecular orbital system (TTM-TTP)I3", "subitem_title_language": "en"}]}, "item_type_id": "10", "owner": "1", "path": ["696"], "permalink_uri": "http://hdl.handle.net/2237/14165", "pubdate": {"attribute_name": "PubDate", "attribute_value": "2010-09-17"}, "publish_date": "2010-09-17", "publish_status": "0", "recid": "12285", "relation": {}, "relation_version_is_last": true, "title": ["Intramolecular charge ordering in the multi molecular orbital system (TTM-TTP)I3"], "weko_shared_id": -1}