{"created":"2023-05-15T14:58:12.505965+00:00","id":78958,"links":{},"metadata":{"_buckets":{"deposit":"96116aaa-b2d2-42e2-8d0b-36c2b276a537"},"_deposit":{"created_by":1,"id":"78958","owners":[1],"pid":{"revision_id":0,"type":"depid","value":"78958"},"status":"published"},"_oai":{"id":"oai:repo.qst.go.jp:00078958","sets":["11"]},"author_link":["841577","841578"],"item_10004_biblio_info_7":{"attribute_name":"書誌情報","attribute_value_mlt":[{"bibliographicIssueDates":{"bibliographicIssueDate":"2020-01","bibliographicIssueDateType":"Issued"},"bibliographicIssueNumber":"1","bibliographicPageEnd":"45","bibliographicPageStart":"39","bibliographicVolumeNumber":"22","bibliographic_titles":[{"bibliographic_title":"分子シミュレーション学会誌\"アンサンブル\""}]}]},"item_10004_description_5":{"attribute_name":"抄録","attribute_value_mlt":[{"subitem_description":"振動分光法は, X 線・中性子回折とともに, 物質の構造と状態を調べるためによく用いられる実験手段となっている. 本解説では, 密度汎関数理論に基づく第一原理経路積分セントロイド分子動力学を用いた第一原理的手法によって, ナノ多孔性物質C12A7:H-(D-) と高圧氷における赤外吸収スペクトルとラマン散乱スペクトルの予測・解析を試みた結果について紹介する. 主に, 前者ではサブnm サイズのケージに内包された水素の分布と振動状態における同位体効果について, 後者ではプロトントンネリングが関与するプロトンの秩序・ 無秩序相転移過程におけるOH 伸縮振動数の圧力依存性にみられる核量子効果について, 定量的に検討した結果を示す.","subitem_description_type":"Abstract"}]},"item_10004_source_id_9":{"attribute_name":"ISSN","attribute_value_mlt":[{"subitem_source_identifier":"1884-6750","subitem_source_identifier_type":"ISSN"}]},"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":"池田, 隆司"}],"nameIdentifiers":[{"nameIdentifier":"841577","nameIdentifierScheme":"WEKO"}]},{"creatorNames":[{"creatorName":"Ikeda, Takashi","creatorNameLang":"en"}],"nameIdentifiers":[{"nameIdentifier":"841578","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":"article","resourceuri":"http://purl.org/coar/resource_type/c_6501"}]},"item_title":"第一原理経路積分セントロイド分子動力学を用いた振動スペクトル計算","item_titles":{"attribute_name":"タイトル","attribute_value_mlt":[{"subitem_title":"第一原理経路積分セントロイド分子動力学を用いた振動スペクトル計算"}]},"item_type_id":"10004","owner":"1","path":["11"],"pubdate":{"attribute_name":"公開日","attribute_value":"2020-02-12"},"publish_date":"2020-02-12","publish_status":"0","recid":"78958","relation_version_is_last":true,"title":["第一原理経路積分セントロイド分子動力学を用いた振動スペクトル計算"],"weko_creator_id":"1","weko_shared_id":-1},"updated":"2023-05-15T22:43:20.185947+00:00"}