{"created":"2021-03-01T06:17:58.027691+00:00","id":11095,"links":{},"metadata":{"_buckets":{"deposit":"3de96e3e-9756-442f-9b51-186cd9563941"},"_deposit":{"id":"11095","owners":[],"pid":{"revision_id":0,"type":"depid","value":"11095"},"status":"published"},"_oai":{"id":"oai:nagoya.repo.nii.ac.jp:00011095","sets":["312:680:681"]},"author_link":["33605","33606"],"item_1618209983323":{"attribute_name":"助成情報","attribute_value_mlt":[{"subitem_award_numbers":{"subitem_award_number":"01470008","subitem_award_uri":"https://kaken.nii.ac.jp/ja/grant/KAKENHI-PROJECT-01470008"},"subitem_award_titles":[{"subitem_award_title":"クラスター展開法を利用して新しい波動関数理論の開発とその応用","subitem_award_title_language":"ja"}],"subitem_funder_identifiers":{"subitem_funder_identifier":"https://doi.org/10.13039/501100001691","subitem_funder_identifier_type":"Crossref Funder"},"subitem_funder_names":[{"subitem_funder_name":"日本学術振興会","subitem_funder_name_language":"ja"}]}]},"item_19_biblio_info_6":{"attribute_name":"書誌情報","attribute_value_mlt":[{"bibliographicIssueDates":{"bibliographicIssueDate":"1991-03","bibliographicIssueDateType":"Issued"}}]},"item_19_description_4":{"attribute_name":"抄録","attribute_value_mlt":[{"subitem_description":"本研究の目的は,励起状態の物性や分子の解離過程を精度よく記述する理論と汎用性ある計算方法の開発にある。つまり,波動関数のクラスタ-展開法を利用して分子のボテンシャル曲面や励起状態,縮退系の電子相関問題に対する新しい波動関数理論を開発し,分子の電子状態に対する定量的にアプロ-チを確立することである。本年度は,クラスタ-展開法の一般化を図り,従来,適用が困難であった開殻系の分子に対する新しい多体理論を開発した。RHF/CASSCF軌道を利用し,演算子の可換性を保つように参照関数を新たに定義することで開殻系や多配置参照関数のクラスタ-法の理論的問題点を解決し,SAC理論の一般化をおこなった。これにより,化学的精度で分子のポテンシャル曲面,特に解離極限付近を記述することができるようになり,また,開殻系や電子励起状態,イオン状態,イオン化状態,電子付加状態を精度よく統一的に表現できるようになった。現在,数値的に理論の一般性と精度を検証している。また,従来開発してきたSAC波動関数を基礎とする励起状態の近似法,SACーCI法の精度を確かめるために,水分子を例に一重項,三重項励起状態の厳密解を求め比較検討を行った。SACーCI法は厳密解にきわめて良い一致を示し,水分子では,基底状態の電子相関効果は恒常性をもち,よい近似で励起状態に繰り越すことができることを数値的に実証した。さらに1電子関数の改善をめざし,2次摂動論を利用し,電子間の座標をあらわに含む波動関数理論を開発した。これは,波動関数の特異点を解消する簡潔な理論であり,原子に応用した結果では,基底関数の収束がきわめて速く,実験値に近い値が得られ,新しい理論はきわて有望であることがわかった。現在,モデル計算を実行し,数値的に理論の有用性と精密さを確認している。","subitem_description_language":"ja","subitem_description_type":"Abstract"}]},"item_19_description_5":{"attribute_name":"内容記述","attribute_value_mlt":[{"subitem_description":"科学研究費補助金 研究種目:一般研究(B) 課題番号:01470008 研究代表者:平尾 公彦 研究期間:1989-1990年度","subitem_description_language":"ja","subitem_description_type":"Other"}]},"item_19_identifier_60":{"attribute_name":"URI","attribute_value_mlt":[{"subitem_identifier_type":"HDL","subitem_identifier_uri":"http://hdl.handle.net/2237/12960"}]},"item_19_relation_40":{"attribute_name":"シリーズ","attribute_value_mlt":[{"subitem_relation_name":[{"subitem_relation_name_text":"科学研究費補助金;一般研究(B);01470008"}]}]},"item_19_select_15":{"attribute_name":"著者版フラグ","attribute_value_mlt":[{"subitem_select_item":"publisher"}]},"item_19_text_14":{"attribute_name":"フォーマット","attribute_value_mlt":[{"subitem_text_value":"application/pdf"}]},"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":"平尾, 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SAC法","subitem_subject_scheme":"Other"},{"subitem_subject":"電子相関問題","subitem_subject_scheme":"Other"},{"subitem_subject":"SAC-CI法","subitem_subject_scheme":"Other"},{"subitem_subject":"開殻系SAC法","subitem_subject_scheme":"Other"},{"subitem_subject":"電子間の座標をあらわに含む理論","subitem_subject_scheme":"Other"},{"subitem_subject":"SAC (Symmetry Adapted Cluster) Theory","subitem_subject_scheme":"Other"},{"subitem_subject":"Analytic Derivative Theory","subitem_subject_scheme":"Other"}]},"item_language":{"attribute_name":"言語","attribute_value_mlt":[{"subitem_language":"jpn"}]},"item_resource_type":{"attribute_name":"資源タイプ","attribute_value_mlt":[{"resourcetype":"research 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