{"created":"2021-03-01T06:19:13.975464+00:00","id":12285,"links":{},"metadata":{"_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":["336:695:696"]},"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","filename":"GetPDFServlet.pdf","filesize":[{"value":"532.9 kB"}],"format":"application/pdf","licensetype":"license_note","mimetype":"application/pdf","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"],"pubdate":{"attribute_name":"PubDate","attribute_value":"2010-09-17"},"publish_date":"2010-09-17","publish_status":"0","recid":"12285","relation_version_is_last":true,"title":["Intramolecular charge ordering in the multi molecular orbital system (TTM-TTP)I3"],"weko_creator_id":"1","weko_shared_id":-1},"updated":"2023-01-16T03:59:06.269552+00:00"}