{"created":"2023-05-15T15:25:25.757841+00:00","id":13057,"links":{},"metadata":{"_buckets":{"deposit":"f9cdac9e-dfc7-4908-b90c-06d72852de2e"},"_deposit":{"created_by":3,"id":"13057","owners":[3],"pid":{"revision_id":0,"type":"depid","value":"13057"},"status":"published"},"_oai":{"id":"oai:sucra.repo.nii.ac.jp:00013057","sets":["94:426"]},"author_link":["16708"],"item_119_biblio_info_8":{"attribute_name":"書誌情報","attribute_value_mlt":[{"bibliographicIssueDates":{"bibliographicIssueDate":"2007","bibliographicIssueDateType":"Issued"},"bibliographicIssueNumber":"1-3","bibliographicPageEnd":"116","bibliographicPageStart":"109","bibliographicVolumeNumber":"334","bibliographic_titles":[{"bibliographic_title":"CHEMICAL PHYSICS"}]}]},"item_119_date_31":{"attribute_name":"作成日","attribute_value_mlt":[{"subitem_date_issued_datetime":"2008-01-24","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":"A new global potential energy surface for the H + Br-2 -> HBr + Br reaction has been developed at the MRCI+Q/aug-cc-pVTZ ab initio level of theory. It has been found that this level calculation gives a negative barrier slightly below the H + Br-2 reactant energy level. Time-dependent and time-independent quantum dynamics calculations have been performed on this potential energy surface. The calculated cumulative reaction probabilities for J = 0 around the reaction threshold energy region show a very similar behavior for both the H + Br-2 and Mu + Br-2 reaction, in qualitative disagreement with experimental measurements, where a positive activation energy was observed for the H + Br-2 reaction while a negative activation energy for the Mu + Br-2 reaction. Variational calculations of vibrational energy levels have also been performed to study dynamical vibrational bonding for the Br-Mu-Br molecule. It has been found that the system has several vibrational bonding states, whose wave functions are localized around the transition-state of the Br + MuBr' -> MuBr + Br' exchange reaction, below the lowest Br + MuBr asymptotic energy level. This result qualitatively supports the recent experimental finding that a long-lived radical containing a Mu atom is produced in the Mu + Br-2 reaction. (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.2007.02.017","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":"Takayanagi, Toshiyuki"}]},"item_119_text_32":{"attribute_name":"アイテムID","attribute_value_mlt":[{"subitem_text_value":"A1002404"}]},"item_119_text_4":{"attribute_name":"著者 所属","attribute_value_mlt":[{"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":"Graduate School of Science and Engineering, Saitama University"}]},"item_119_text_9":{"attribute_name":"年月次","attribute_value_mlt":[{"subitem_text_value":"2007-4"}]},"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":"高柳, 敏幸"},{"creatorName":"タカヤナギ, トシユキ","creatorNameLang":"ja-Kana"}],"nameIdentifiers":[{},{}]}]},"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":"A1002404.pdf","filesize":[{"value":"986.9 kB"}],"format":"application/pdf","licensetype":"license_note","mimetype":"application/pdf","url":{"label":"A1002404.pdf","url":"https://sucra.repo.nii.ac.jp/record/13057/files/A1002404.pdf"},"version_id":"1c1c77f0-ce27-4fcb-a2a1-a638b406dbd7"}]},"item_keyword":{"attribute_name":"キーワード","attribute_value_mlt":[{"subitem_subject":"reactive scattering","subitem_subject_scheme":"Other"},{"subitem_subject":"reaction dynamics","subitem_subject_scheme":"Other"},{"subitem_subject":"gas phase chemical reaction","subitem_subject_scheme":"Other"},{"subitem_subject":"tunneling","subitem_subject_scheme":"Other"},{"subitem_subject":"dynamical resonance","subitem_subject_scheme":"Other"},{"subitem_subject":"rate constant","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":"Theoretical study of the H+Br-2 and Mu+Br-2 reactions: A new ab initio potential energy surface and quantum dynamics calculations","item_titles":{"attribute_name":"タイトル","attribute_value_mlt":[{"subitem_title":"Theoretical study of the H+Br-2 and Mu+Br-2 reactions: A new ab initio potential energy surface and quantum dynamics calculations"}]},"item_type_id":"119","owner":"3","path":["426"],"pubdate":{"attribute_name":"公開日","attribute_value":"2008-01-24"},"publish_date":"2008-01-24","publish_status":"0","recid":"13057","relation_version_is_last":true,"title":["Theoretical study of the H+Br-2 and Mu+Br-2 reactions: A new ab initio potential energy surface and quantum dynamics calculations"],"weko_creator_id":"3","weko_shared_id":-1},"updated":"2023-05-16T12:41:53.143154+00:00"}