{"created":"2023-05-15T15:25:26.218918+00:00","id":13068,"links":{},"metadata":{"_buckets":{"deposit":"a8c5258c-367d-476a-bfd1-66217b48c62b"},"_deposit":{"created_by":3,"id":"13068","owners":[3],"pid":{"revision_id":0,"type":"depid","value":"13068"},"status":"published"},"_oai":{"id":"oai:sucra.repo.nii.ac.jp:00013068","sets":["94:426"]},"author_link":["16708","20918"],"item_119_biblio_info_8":{"attribute_name":"書誌情報","attribute_value_mlt":[{"bibliographicIssueDates":{"bibliographicIssueDate":"2007","bibliographicIssueDateType":"Issued"},"bibliographicIssueNumber":"1-3","bibliographicPageEnd":"106","bibliographicPageStart":"95","bibliographicVolumeNumber":"342","bibliographic_titles":[{"bibliographic_title":"CHEMICAL PHYSICS"}]}]},"item_119_date_31":{"attribute_name":"作成日","attribute_value_mlt":[{"subitem_date_issued_datetime":"2008-01-30","subitem_date_issued_type":"Created"}]},"item_119_description_17":{"attribute_name":"関連サイト","attribute_value_mlt":[{"subitem_description":"http://www.sciencedirect.com/science/journal/03010104 | http://www.sciencedirect.com/science/journal/03010104","subitem_description_type":"Other"}]},"item_119_description_19":{"attribute_name":"抄録","attribute_value_mlt":[{"subitem_description":"The dynamics of photoexcited charge-transfer-to-solvent (CTTS) states of the I-(H2O)(n) (n = 4, 5 and 6) clusters has been studied using the on-the-fly direct dynamics technique in order to understand recent femtosecond pump-probe experiments from a theoretical viewpoint. The lowest triplet potential energy surface at the hybrid B3LYP density-functional electronic structure level was employed to model the CTTS singlet excited-state potential energy surface due to small singlet-triplet splittings. A total of 13 structures of the I-(H2O)(n) cluster were vertically excited with the initial kinetic energy being zero and subsequent trajectory simulations were performed up to 1.5-2.0 ps. It was found that features of time-evolution of vertical detachment energy of an excess electron and dipole moment along the trajectory is strongly dependent of the initial cluster structure employed. The simulations revealed that the structural change in the water network configuration due to breaking of hydrogen-bonds plays an important role in the dynamics. I-atom detachment from the cluster was not observed during simulation time but this result is presumably due to the too strong attractive interaction between I and H2O on the B3LYP potential energy surface. (C) 2007 Elsevier B.V. All rights reserved.","subitem_description_type":"Abstract"}]},"item_119_description_29":{"attribute_name":"資源タイプ","attribute_value_mlt":[{"subitem_description":"text","subitem_description_type":"Other"}]},"item_119_description_30":{"attribute_name":"フォーマット","attribute_value_mlt":[{"subitem_description":"application/pdf","subitem_description_type":"Other"}]},"item_119_publisher_11":{"attribute_name":"出版者名","attribute_value_mlt":[{"subitem_publisher":"ELSEVIER SCIENCE BV"}]},"item_119_relation_16":{"attribute_name":"DOI","attribute_value_mlt":[{"subitem_relation_type":"isVersionOf","subitem_relation_type_id":{"subitem_relation_type_id_text":"info:doi/10.1016/j.chemphys.2007.09.025","subitem_relation_type_select":"DOI"}}]},"item_119_source_id_14":{"attribute_name":"ISSN","attribute_value_mlt":[{"subitem_source_identifier":"03010104","subitem_source_identifier_type":"ISSN"}]},"item_119_text_27":{"attribute_name":"版","attribute_value_mlt":[{"subitem_text_value":"[著者版]"}]},"item_119_text_3":{"attribute_name":"著者 ローマ字","attribute_value_mlt":[{"subitem_text_value":"Takahashi, Kenta"},{"subitem_text_value":"Takayanagi, Toshiyuki"}]},"item_119_text_32":{"attribute_name":"アイテムID","attribute_value_mlt":[{"subitem_text_value":"A1002410"}]},"item_119_text_4":{"attribute_name":"著者 所属","attribute_value_mlt":[{"subitem_text_value":"&EMPTY&"},{"subitem_text_value":"埼玉大学大学院理工学研究科物質科学部門"}]},"item_119_text_5":{"attribute_name":"著者 所属(別言語)","attribute_value_mlt":[{"subitem_text_value":"&EMPTY&"},{"subitem_text_value":"Graduate School of Science and Engineering, Saitama University"}]},"item_119_text_9":{"attribute_name":"年月次","attribute_value_mlt":[{"subitem_text_value":"2007-12"}]},"item_119_version_type_28":{"attribute_name":"著者版フラグ","attribute_value_mlt":[{"subitem_version_resource":"http://purl.org/coar/version/c_ab4af688f83e57aa","subitem_version_type":"AM"}]},"item_creator":{"attribute_name":"著者","attribute_type":"creator","attribute_value_mlt":[{"creatorNames":[{"creatorName":"Takahashi, Kenta"},{"creatorName":"タカハシ, ケンタ","creatorNameLang":"ja-Kana"}],"nameIdentifiers":[{"nameIdentifier":"20918","nameIdentifierScheme":"WEKO"}]},{"creatorNames":[{"creatorName":"高柳, 敏幸"},{"creatorName":"タカヤナギ, トシユキ","creatorNameLang":"ja-Kana"}],"nameIdentifiers":[{"nameIdentifier":"16708","nameIdentifierScheme":"WEKO"},{"nameIdentifier":"TfPesNBx","nameIdentifierScheme":"研究者総覧","nameIdentifierURI":"http://s-read.saitama-u.ac.jp/researchers/pages/researcher/TfPesNBx"}]}]},"item_files":{"attribute_name":"ファイル情報","attribute_type":"file","attribute_value_mlt":[{"accessrole":"open_date","date":[{"dateType":"Available","dateValue":"2018-01-24"}],"displaytype":"detail","filename":"A1002410.pdf","filesize":[{"value":"2.2 MB"}],"format":"application/pdf","licensetype":"license_note","mimetype":"application/pdf","url":{"label":"A1002410.pdf","url":"https://sucra.repo.nii.ac.jp/record/13068/files/A1002410.pdf"},"version_id":"c62624e7-f586-4a0c-803c-df310ac7be9e"}]},"item_keyword":{"attribute_name":"キーワード","attribute_value_mlt":[{"subitem_subject":"solvated electron","subitem_subject_scheme":"Other"},{"subitem_subject":"charge-transfer-to-solvent state","subitem_subject_scheme":"Other"},{"subitem_subject":"direct dynamics","subitem_subject_scheme":"Other"},{"subitem_subject":"anion cluster","subitem_subject_scheme":"Other"},{"subitem_subject":"reaction dynamics","subitem_subject_scheme":"Other"},{"subitem_subject":"molecular dynamics simulation","subitem_subject_scheme":"Other"}]},"item_language":{"attribute_name":"言語","attribute_value_mlt":[{"subitem_language":"eng"}]},"item_resource_type":{"attribute_name":"資源タイプ","attribute_value_mlt":[{"resourcetype":"journal article","resourceuri":"http://purl.org/coar/resource_type/c_6501"}]},"item_title":"Direct dynamics simulations of photoexcited charge-transfer-to-solvent states of the I-(H2O)(n) (n=4, 5 and 6) clusters","item_titles":{"attribute_name":"タイトル","attribute_value_mlt":[{"subitem_title":"Direct dynamics simulations of photoexcited charge-transfer-to-solvent states of the I-(H2O)(n) (n=4, 5 and 6) clusters"}]},"item_type_id":"119","owner":"3","path":["426"],"pubdate":{"attribute_name":"公開日","attribute_value":"2008-01-30"},"publish_date":"2008-01-30","publish_status":"0","recid":"13068","relation_version_is_last":true,"title":["Direct dynamics simulations of photoexcited charge-transfer-to-solvent states of the I-(H2O)(n) (n=4, 5 and 6) clusters"],"weko_creator_id":"3","weko_shared_id":3},"updated":"2023-05-15T19:30:27.766827+00:00"}