{"created":"2023-05-15T15:01:54.041731+00:00","id":83961,"links":{},"metadata":{"_buckets":{"deposit":"cb09f3d2-63ae-4ca6-8070-78c95de1b74d"},"_deposit":{"created_by":1,"id":"83961","owners":[1],"pid":{"revision_id":0,"type":"depid","value":"83961"},"status":"published"},"_oai":{"id":"oai:repo.qst.go.jp:00083961","sets":["10:28"]},"author_link":["1014492","1014494","1014493","1014497","1014495","1014496"],"item_10005_date_7":{"attribute_name":"発表年月日","attribute_value_mlt":[{"subitem_date_issued_datetime":"2021-11-03","subitem_date_issued_type":"Issued"}]},"item_10005_description_5":{"attribute_name":"抄録","attribute_value_mlt":[{"subitem_description":"近年、貴金属を含む工場廃液にレーザー光を照射することで、金属をイオン還元し目的の貴金属を分離、微粒子化成長して回収する「レーザー微粒子化元素分離法」の開発が進んでいる。この反応機構において、最も重要点は、Pd と Cl の光解離反応にある。しかし、この反応機構のメカニズムについてミクロの観点からは未だ解明されていない。そこで本研究は、密度汎関数法を用いて [PdCl4]2-の Cl 光解離過程のポテンシャルエネルギーを計算し、溶媒和効果によるポテンシャル形状変化を調べることにより、光解離反応のメカニズムの解明を目指す。","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":"日本コンピューター化学会2021秋季年会","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":"安齋愛子"}],"nameIdentifiers":[{"nameIdentifier":"1014492","nameIdentifierScheme":"WEKO"}]},{"creatorNames":[{"creatorName":"黒崎, 譲"}],"nameIdentifiers":[{"nameIdentifier":"1014493","nameIdentifierScheme":"WEKO"}]},{"creatorNames":[{"creatorName":"佐伯, 盛久"}],"nameIdentifiers":[{"nameIdentifier":"1014494","nameIdentifierScheme":"WEKO"}]},{"creatorNames":[{"creatorName":"村岡, 梓"}],"nameIdentifiers":[{"nameIdentifier":"1014495","nameIdentifierScheme":"WEKO"}]},{"creatorNames":[{"creatorName":"Yuzuru, Kurosaki","creatorNameLang":"en"}],"nameIdentifiers":[{"nameIdentifier":"1014496","nameIdentifierScheme":"WEKO"}]},{"creatorNames":[{"creatorName":"Morihisa, Saeki","creatorNameLang":"en"}],"nameIdentifiers":[{"nameIdentifier":"1014497","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":"第一原理計算を用いた[PdCl4]2-のCl光解離過程における溶媒効果","item_titles":{"attribute_name":"タイトル","attribute_value_mlt":[{"subitem_title":"第一原理計算を用いた[PdCl4]2-のCl光解離過程における溶媒効果"}]},"item_type_id":"10005","owner":"1","path":["28"],"pubdate":{"attribute_name":"公開日","attribute_value":"2021-11-05"},"publish_date":"2021-11-05","publish_status":"0","recid":"83961","relation_version_is_last":true,"title":["第一原理計算を用いた[PdCl4]2-のCl光解離過程における溶媒効果"],"weko_creator_id":"1","weko_shared_id":-1},"updated":"2023-05-15T18:48:13.119136+00:00"}