{"created":"2023-05-15T15:25:20.729413+00:00","id":12940,"links":{},"metadata":{"_buckets":{"deposit":"bc3a2071-5d9f-4a7d-98bd-67fe83e958db"},"_deposit":{"created_by":3,"id":"12940","owners":[3],"pid":{"revision_id":0,"type":"depid","value":"12940"},"status":"published"},"_oai":{"id":"oai:sucra.repo.nii.ac.jp:00012940","sets":["94:426"]},"author_link":["20429","16708"],"item_119_biblio_info_8":{"attribute_name":"書誌情報","attribute_value_mlt":[{"bibliographicIssueDates":{"bibliographicIssueDate":"2006","bibliographicIssueDateType":"Issued"},"bibliographicIssueNumber":"4-6","bibliographicPageEnd":"404","bibliographicPageStart":"399","bibliographicVolumeNumber":"429","bibliographic_titles":[{"bibliographic_title":"CHEMICAL PHYSICS LETTERS"}]}]},"item_119_date_31":{"attribute_name":"作成日","attribute_value_mlt":[{"subitem_date_issued_datetime":"2007-10-16","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/00092614 | http://www.sciencedirect.com/science/journal/00092614","subitem_description_type":"Other"}]},"item_119_description_19":{"attribute_name":"抄録","attribute_value_mlt":[{"subitem_description":"The mechanism and dynamics of the reaction of C-2(X-1 Sigma(+)(g)) with NH(X-3 Sigma(-)) have been investigated using electronic structure methods. The CASPT2 calculations show that C-2 can add to NH without a barrier. Several intermediates involved in the reaction on the lowest triplet potential energy surface were optimized at the B3LYP level and then the potential energy diagram was refined at more accurate levels of theory. In order to understand the reaction dynamics more quantitatively, direct dynamics calculations have been performed at the B3LYP level. It has been found that the HNC molecule is efficiently produced from the C-2 + NH reaction. (c) 2006 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 B.V."}]},"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.cplett.2006.08.109","subitem_relation_type_select":"DOI"}}]},"item_119_source_id_14":{"attribute_name":"ISSN","attribute_value_mlt":[{"subitem_source_identifier":"00092614","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":"A1002271"}]},"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"},{"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"},{"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":"2006-10"}]},"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":[{}]},{"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":"A1002271.pdf","filesize":[{"value":"169.8 kB"}],"format":"application/pdf","licensetype":"license_note","mimetype":"application/pdf","url":{"label":"A1002271.pdf","url":"https://sucra.repo.nii.ac.jp/record/12940/files/A1002271.pdf"},"version_id":"a2bcbae2-c7c3-44ac-9bda-1059f8fe1130"}]},"item_keyword":{"attribute_name":"キーワード","attribute_value_mlt":[{"subitem_subject":"EXTENSIVE AB-INITIO","subitem_subject_scheme":"Other"},{"subitem_subject":"DISSOCIATIVE RECOMBINATION","subitem_subject_scheme":"Other"},{"subitem_subject":"BRANCHING RATIOS","subitem_subject_scheme":"Other"},{"subitem_subject":"CROSSED-BEAM","subitem_subject_scheme":"Other"},{"subitem_subject":"C-2","subitem_subject_scheme":"Other"},{"subitem_subject":"SIMULATION","subitem_subject_scheme":"Other"},{"subitem_subject":"ABUNDANCES","subitem_subject_scheme":"Other"},{"subitem_subject":"MOLECULES","subitem_subject_scheme":"Other"},{"subitem_subject":"DICARBON","subitem_subject_scheme":"Other"},{"subitem_subject":"DENSITY","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 on HNC((1)Sigma) production from the C-2(X-1 Sigma(+)g)+ NH (X-3 Sigma(-)) reaction","item_titles":{"attribute_name":"タイトル","attribute_value_mlt":[{"subitem_title":"Theoretical study on HNC((1)Sigma) production from the C-2(X-1 Sigma(+)g)+ NH (X-3 Sigma(-)) reaction"}]},"item_type_id":"119","owner":"3","path":["426"],"pubdate":{"attribute_name":"公開日","attribute_value":"2007-10-17"},"publish_date":"2007-10-17","publish_status":"0","recid":"12940","relation_version_is_last":true,"title":["Theoretical study on HNC((1)Sigma) production from the C-2(X-1 Sigma(+)g)+ NH (X-3 Sigma(-)) reaction"],"weko_creator_id":"3","weko_shared_id":3},"updated":"2023-05-16T09:23:17.009426+00:00"}