{"created":"2023-05-15T14:48:28.323326+00:00","id":66410,"links":{},"metadata":{"_buckets":{"deposit":"73257bea-eb78-496d-afe4-399c16ba3d82"},"_deposit":{"created_by":1,"id":"66410","owners":[1],"pid":{"revision_id":0,"type":"depid","value":"66410"},"status":"published"},"_oai":{"id":"oai:repo.qst.go.jp:00066410","sets":["10:29"]},"author_link":["653436","653432","653434","653433","653437","653435"],"item_10005_date_7":{"attribute_name":"発表年月日","attribute_value_mlt":[{"subitem_date_issued_datetime":"2017-09-05","subitem_date_issued_type":"Issued"}]},"item_10005_description_5":{"attribute_name":"抄録","attribute_value_mlt":[{"subitem_description":"本研究では比較的大きな分子であるエタノールに注目し、トンネルイオン化過程がどのような分子の特性により支配されるかを密度汎関数法に基づいた数値計算により調べた。計算にあたり、HOMOのエネルギー固有値とイオン化ポテンシャルが良く一致するKLI-SICを相関交換ポテンシャルに採用し、トンネルイオン化率に対する第一原理計算手法を用いた。その結果、HOMO-1では分子軌道の混合状態の生成、又は反転現象がイオン化率の角度依存性を決めていることが明らかになった。軌道のエネルギー固有値、波動関数の形状に加え、MOの混合・反転現象がトンネルイオン化過程に大きな影響を与えることを示す初めての結果である。","subitem_description_type":"Abstract"}]},"item_10005_description_6":{"attribute_name":"会議概要（会議名, 開催地, 会期, 主催者等）","attribute_value_mlt":[{"subitem_description":"第７８回応用物理学会秋季学術講演会","subitem_description_type":"Other"}]},"item_access_right":{"attribute_name":"アクセス権","attribute_value_mlt":[{"subitem_access_right":"metadata only access","subitem_access_right_uri":"http://purl.org/coar/access_right/c_14cb"}]},"item_creator":{"attribute_name":"著者","attribute_type":"creator","attribute_value_mlt":[{"creatorNames":[{"creatorName":"乙部, 智仁"}],"nameIdentifiers":[{"nameIdentifier":"653432","nameIdentifierScheme":"WEKO"}]},{"creatorNames":[{"creatorName":"赤木, 浩"}],"nameIdentifiers":[{"nameIdentifier":"653433","nameIdentifierScheme":"WEKO"}]},{"creatorNames":[{"creatorName":"板倉, 隆二"}],"nameIdentifiers":[{"nameIdentifier":"653434","nameIdentifierScheme":"WEKO"}]},{"creatorNames":[{"creatorName":"乙部 智仁","creatorNameLang":"en"}],"nameIdentifiers":[{"nameIdentifier":"653435","nameIdentifierScheme":"WEKO"}]},{"creatorNames":[{"creatorName":"赤木 浩","creatorNameLang":"en"}],"nameIdentifiers":[{"nameIdentifier":"653436","nameIdentifierScheme":"WEKO"}]},{"creatorNames":[{"creatorName":"板倉 隆二","creatorNameLang":"en"}],"nameIdentifiers":[{"nameIdentifier":"653437","nameIdentifierScheme":"WEKO"}]}]},"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":"conference object","resourceuri":"http://purl.org/coar/resource_type/c_c94f"}]},"item_title":"エタノールのトンネルイオン化における分子軌道の混合・反転現象","item_titles":{"attribute_name":"タイトル","attribute_value_mlt":[{"subitem_title":"エタノールのトンネルイオン化における分子軌道の混合・反転現象"}]},"item_type_id":"10005","owner":"1","path":["29"],"pubdate":{"attribute_name":"公開日","attribute_value":"2017-09-11"},"publish_date":"2017-09-11","publish_status":"0","recid":"66410","relation_version_is_last":true,"title":["エタノールのトンネルイオン化における分子軌道の混合・反転現象"],"weko_creator_id":"1","weko_shared_id":-1},"updated":"2023-05-15T20:49:16.609937+00:00"}