{"_buckets": {"deposit": "ea226d8f-73d5-46d1-b51b-3683bce059b9"}, "_deposit": {"id": "31733", "owners": [], "pid": {"revision_id": 0, "type": "depid", "value": "31733"}, "status": "published"}, "_oai": {"id": "oai:nagoya.repo.nii.ac.jp:00031733"}, "item_10_biblio_info_6": {"attribute_name": "\u66f8\u8a8c\u60c5\u5831", "attribute_value_mlt": [{"bibliographicIssueDates": {"bibliographicIssueDate": "2020-01-30", "bibliographicIssueDateType": "Issued"}, "bibliographicIssueNumber": "3", "bibliographicPageEnd": "179", "bibliographicPageStart": "166", "bibliographicVolumeNumber": "42", "bibliographic_titles": [{"bibliographic_title": "Journal of Computational Chemistry"}]}]}, "item_10_description_4": {"attribute_name": "\u6284\u9332", "attribute_value_mlt": [{"subitem_description": "A simple practical method to compute both d\u2013d and metal\u2010to\u2010ligand charge\u2010transfer (MLCT) excited states of iron(II) polypyridyl complexes is proposed for use in simulation studies. Specifically, a model electronic Hamiltonian developed previously for d\u2013d excited states of [Fe(bpy)3]^2+ is extended to deal with low\u2010lying MLCT excited states simultaneously by including the MLCT electronic configurations into the basis functions of the model Hamiltonian. As a first attempt, parameters in the model Hamiltonian matrix elements are determined by using density functional theory (DFT) and time\u2010dependent (TD\u2010)DFT calculation results as benchmarks. To examine the performance of the model Hamiltonian, the potential energy curves along the interpolation between the lowest singlet and quintet state structures are compared to those from the (TD\u2010)DFT calculations and to those from CASPT2 calculations in literature. The electronic absorption spectrum computed through molecular dynamics simulation is compared to the experimental spectrum. The spin\u2010orbit couplings at the ground state structure are also compared to those from wavefunction\u2010based ab initio electronic structure calculations. The results indicate that the constructed model Hamiltonian provides reasonable information on both the low\u2010lying d\u2013d and MLCT excited states of [Fe(bpy)3]^2+.", "subitem_description_type": "Abstract"}]}, "item_10_description_5": {"attribute_name": "\u5185\u5bb9\u8a18\u8ff0", "attribute_value_mlt": [{"subitem_description": "\u30d5\u30a1\u30a4\u30eb\u516c\u958b\uff1a2022-01-30", "subitem_description_type": "Other"}]}, "item_10_publisher_32": {"attribute_name": "\u51fa\u7248\u8005", "attribute_value_mlt": [{"subitem_publisher": "Wiley"}]}, "item_10_relation_11": {"attribute_name": "DOI", "attribute_value_mlt": [{"subitem_relation_type_id": {"subitem_relation_type_id_text": "https://doi.org/10.1002/jcc.26444", "subitem_relation_type_select": "DOI"}}]}, "item_10_rights_12": {"attribute_name": "\u6a29\u5229", "attribute_value_mlt": [{"subitem_rights": "\"This is the peer reviewed version of the following article: [Iuchi, S, Koga, N. A model electronic Hamiltonian to describe low\u2010lying d\u2013d and metal\u2010to\u2010ligand charge\u2010transfer excited states of [Fe(bpy)3]2+. J Comput Chem. 2021; 42: 166\u2013179. https://doi.org/10.1002/jcc.26444]. This article may be used for non-commercial purposes in accordance with Wiley Terms and Conditions for Use of Self-Archived Versions.\""}]}, "item_10_select_15": {"attribute_name": "\u8457\u8005\u7248\u30d5\u30e9\u30b0", "attribute_value_mlt": [{"subitem_select_item": "author"}]}, "item_10_source_id_61": {"attribute_name": "ISSN\uff08print\uff09", "attribute_value_mlt": [{"subitem_source_identifier": "0192-8651", "subitem_source_identifier_type": "ISSN"}]}, "item_creator": {"attribute_name": "\u8457\u8005", "attribute_type": "creator", "attribute_value_mlt": [{"creatorNames": [{"creatorName": "Iuchi, Satoru"}], "nameIdentifiers": [{"nameIdentifier": "104258", "nameIdentifierScheme": "WEKO"}]}, {"creatorNames": [{"creatorName": "Koga, Nobuaki"}], "nameIdentifiers": [{"nameIdentifier": "104259", "nameIdentifierScheme": "WEKO"}]}]}, "item_files": {"attribute_name": "\u30d5\u30a1\u30a4\u30eb\u60c5\u5831", "attribute_type": "file", "attribute_value_mlt": [{"accessrole": "open_date", "date": [{"dateType": "Available", "dateValue": "2022-01-30"}], "displaytype": "detail", "download_preview_message": "", "file_order": 0, "filename": "manuscript.pdf", "filesize": [{"value": "1.6 MB"}], "format": "application/pdf", "future_date_message": "", "is_thumbnail": false, "licensetype": "license_free", "mimetype": "application/pdf", "size": 1600000.0, "url": {"label": "manuscript", "url": "https://nagoya.repo.nii.ac.jp/record/31733/files/manuscript.pdf"}, "version_id": "420b90a7-a32f-4f68-9747-e42594e7b206"}]}, "item_keyword": {"attribute_name": "\u30ad\u30fc\u30ef\u30fc\u30c9", "attribute_value_mlt": [{"subitem_subject": "excited states", "subitem_subject_scheme": "Other"}, {"subitem_subject": "iron polypyridyl complex", "subitem_subject_scheme": "Other"}, {"subitem_subject": "MLCT", "subitem_subject_scheme": "Other"}, {"subitem_subject": "model Hamiltonian", "subitem_subject_scheme": "Other"}, {"subitem_subject": "spin\u2013orbit coupling", "subitem_subject_scheme": "Other"}]}, "item_language": {"attribute_name": "\u8a00\u8a9e", "attribute_value_mlt": [{"subitem_language": "eng"}]}, "item_resource_type": {"attribute_name": "\u8cc7\u6e90\u30bf\u30a4\u30d7", "attribute_value_mlt": [{"resourcetype": "journal article", "resourceuri": "http://purl.org/coar/resource_type/c_6501"}]}, "item_title": "A model electronic Hamiltonian to describe low-lying d\u2013d and metal-to-ligand charge-transfer excited states of [Fe(bpy)3]^2+", "item_titles": {"attribute_name": "\u30bf\u30a4\u30c8\u30eb", "attribute_value_mlt": [{"subitem_title": "A model electronic Hamiltonian to describe low-lying d\u2013d and metal-to-ligand charge-transfer excited states of [Fe(bpy)3]^2+"}]}, "item_type_id": "10", "owner": "1", "path": ["312/313/314"], "permalink_uri": "http://hdl.handle.net/2237/00033913", "pubdate": {"attribute_name": "\u516c\u958b\u65e5", "attribute_value": "2021-02-19"}, "publish_date": "2021-02-19", "publish_status": "0", "recid": "31733", "relation": {}, "relation_version_is_last": true, "title": ["A model electronic Hamiltonian to describe low-lying d\u2013d and metal-to-ligand charge-transfer excited states of [Fe(bpy)3]^2+"], "weko_shared_id": null}