{"created":"2025-02-21T02:22:11.279262+00:00","id":2005996,"links":{},"metadata":{"_buckets":{"deposit":"d2e3f795-26dd-423d-bb3a-621cb80435a6"},"_deposit":{"created_by":41,"id":"2005996","owner":"41","owners":[41],"pid":{"revision_id":0,"type":"depid","value":"2005996"},"status":"published"},"_oai":{"id":"oai:hiroshima.repo.nii.ac.jp:02005996","sets":["1730444908512:1730444916333"]},"author_link":[],"item_1617186331708":{"attribute_name":"Title","attribute_value_mlt":[{"subitem_title":"A New Theoretical Treatment on Quantum Chemical Studies for Electronic Structures of Extended Aperiodic Systems by Molecular Orbital and Crystal Orbital Methods","subitem_title_language":"en"},{"subitem_title":"分子軌道法及び結晶軌道法による巨大非周期系の電子構造に対する量子化学的研究における新しい理論的取り扱い","subitem_title_language":"ja"}]},"item_1617186419668":{"attribute_name":"Creator","attribute_type":"creator","attribute_value_mlt":[{"creatorNames":[{"creatorName":"三谷, 昌輝","creatorNameLang":"ja"},{"creatorName":"Mitani, Masaki","creatorNameLang":"en"}],"familyNames":[{"familyName":"三谷","familyNameLang":"ja"},{"familyName":"Mitani","familyNameLang":"en"}],"givenNames":[{"givenName":"昌輝","givenNameLang":"ja"},{"givenName":"Masaki","givenNameLang":"en"}]}]},"item_1617186476635":{"attribute_name":"Access Rights","attribute_value_mlt":[{"subitem_access_right":"open access","subitem_access_right_uri":"http://purl.org/coar/access_right/c_abf2"}]},"item_1617186499011":{"attribute_name":"Rights","attribute_value_mlt":[{"subitem_rights":"Copyright(c) by Author"}]},"item_1617186609386":{"attribute_name":"Subject","attribute_value_mlt":[{"subitem_subject":"430","subitem_subject_scheme":"NDC"}]},"item_1617186626617":{"attribute_name":"Description","attribute_value_mlt":[{"subitem_description":"CONTENTS  General Introduction. Problems on the Theoretical Treatment of Electronic Structures for Extended Aperiodic Systems by Quantum Chemical Calculations / p1  References / p6  Chapter1. Calculations of Polymer Systems with Local Aperiodic Part:Elongation Method with Supercell Method / p7  　1.1.Introduction / p8  　1.2.Method / p10  　1.3.Results and Discussion / p17  　1.4.Summary / p26  　References / p27  Chapter2. Electronic Structures of Large, Extended, Nonperiodic Systems:Cluster Series of Polymer and Molecular Stacking on Surface / p28  　2.1.Introduction / p29  　2.2.Method / p32  　2.3.Results and Discussion / p46  　2.4.Summary / p68  　References / p69  Chapter3. Interface and Local Defect States in a Polymer:Periodicity in Electronic States of a Nonperiodic Polymer / p70  　3.1.Introduction / p71  　3.2.Method / p75  　3.3.Results and Discussion / p84  　3.4.Summary / p105  　References / p106  Chapter4. Theoretical Approach for Locally Perturbed Periodic Systems:Development of Ab Initio Crystal Elongation Method / p107  　4.1.Introduction / p108  　4.2.Method / p112  　4.3.Results and Discussion / p120  　4.4.Summary / p130  　References / p131  General Conclusion. Progresses on the Theoretical Treatment of Electronic Structures for Extended Aperiodic Systems by Quantum Chemical Calculations / p133","subitem_description_type":"TableOfContents"}]},"item_1617186702042":{"attribute_name":"Language","attribute_value_mlt":[{"subitem_language":"eng"}]},"item_1617186819068":{"attribute_name":"Identifier Registration","attribute_value_mlt":[{"subitem_identifier_reg_text":"10.11501/3105830","subitem_identifier_reg_type":"JaLC"}]},"item_1617187024783":{"attribute_name":"Page Start","attribute_value_mlt":[{"subitem_start_page":"1"}]},"item_1617187056579":{"attribute_name":"Bibliographic Information","attribute_value_mlt":[{"bibliographicPageStart":"1"}]},"item_1617187087799":{"attribute_name":"Dissertation Number","attribute_value_mlt":[{"subitem_dissertationnumber":"甲第1329号"}]},"item_1617187112279":{"attribute_name":"Degree Name","attribute_value_mlt":[{"subitem_degreename":"博士(理学)","subitem_degreename_language":"ja"},{"subitem_degreename":"Physical Science","subitem_degreename_language":"en"}]},"item_1617187136212":{"attribute_name":"Date Granted","attribute_value_mlt":[{"subitem_dategranted":"1995-03-24"}]},"item_1617258105262":{"attribute_name":"Resource Type","attribute_value_mlt":[{"resourcetype":"doctoral thesis","resourceuri":"http://purl.org/coar/resource_type/c_db06"}]},"item_1617265215918":{"attribute_name":"Version Type","attribute_value_mlt":[{"subitem_version_resource":"http://purl.org/coar/version/c_be7fb7dd8ff6fe43","subitem_version_type":"NA"}]},"item_1617353299429":{"attribute_name":"Relation","attribute_value_mlt":[{"subitem_relation_name":[{"subitem_relation_name_text":"Chapter 1. M. Mitani, Y. Aoki, and A. Imamura. J. Chem. Phys. 100, 2346 (1994)."}],"subitem_relation_type":"references"},{"subitem_relation_name":[{"subitem_relation_name_text":"Chapter 2. M. Mitani, Y. Aoki, and A. Imamura. Int. J. Quantum Chem. (in press)."}],"subitem_relation_type":"references"},{"subitem_relation_name":[{"subitem_relation_name_text":"Chapter 3. M. Mitani and A. Imamura. J. Chem. Phys. 101, 7712 (1994)."}],"subitem_relation_type":"references"},{"subitem_relation_name":[{"subitem_relation_name_text":"Chapter 4. M. Mitani and A. Imamura. submitted for publication."}],"subitem_relation_type":"references"},{"subitem_relation_type":"references","subitem_relation_type_id":{"subitem_relation_type_id_text":"http://dx.doi.org/10.1063/1.466481","subitem_relation_type_select":"DOI"}},{"subitem_relation_type":"references","subitem_relation_type_id":{"subitem_relation_type_id_text":"http://dx.doi.org/10.1002/qua.560540305","subitem_relation_type_select":"DOI"}},{"subitem_relation_type":"references","subitem_relation_type_id":{"subitem_relation_type_id_text":"http://dx.doi.org/10.1063/1.468454","subitem_relation_type_select":"DOI"}},{"subitem_relation_type":"references","subitem_relation_type_id":{"subitem_relation_type_id_text":"http://dx.doi.org/10.1063/1.470100","subitem_relation_type_select":"DOI"}}]},"item_1617605131499":{"attribute_name":"File","attribute_type":"file","attribute_value_mlt":[{"accessrole":"open_access","date":[{"dateType":"Available","dateValue":"2023-03-18"}],"displaytype":"simple","filename":"diss_ko1329.pdf","filesize":[{"value":"73.0 MB"}],"mimetype":"application/pdf","url":{"objectType":"fulltext","url":"https://hiroshima.repo.nii.ac.jp/record/2005996/files/diss_ko1329.pdf"},"version_id":"7a4e6e97-e4e1-4be5-bf2e-ca872523893e"}]},"item_1617944105607":{"attribute_name":"Degree Grantor","attribute_value_mlt":[{"subitem_degreegrantor":[{"subitem_degreegrantor_language":"ja","subitem_degreegrantor_name":"広島大学"}],"subitem_degreegrantor_identifier":[{"subitem_degreegrantor_identifier_name":"15401","subitem_degreegrantor_identifier_scheme":"kakenhi"}]},{"subitem_degreegrantor":[{"subitem_degreegrantor_language":"en","subitem_degreegrantor_name":"Hiroshima University"}]}]},"item_1732771732025":{"attribute_name":"旧ID","attribute_value":"31848"},"item_title":"A New Theoretical Treatment on Quantum Chemical Studies for Electronic Structures of Extended Aperiodic Systems by Molecular Orbital and Crystal Orbital Methods","item_type_id":"40003","owner":"41","path":["1730444916333"],"pubdate":{"attribute_name":"PubDate","attribute_value":"2023-03-18"},"publish_date":"2023-03-18","publish_status":"0","recid":"2005996","relation_version_is_last":true,"title":["A New Theoretical Treatment on Quantum Chemical Studies for Electronic Structures of Extended Aperiodic Systems by Molecular Orbital and Crystal Orbital Methods"],"weko_creator_id":"41","weko_shared_id":-1},"updated":"2025-02-21T02:22:30.263231+00:00"}