{"created":"2023-05-15T15:25:22.171483+00:00","id":12973,"links":{},"metadata":{"_buckets":{"deposit":"6b1b8dbe-c22e-4e21-b986-3ba4b1ecc4bd"},"_deposit":{"created_by":3,"id":"12973","owners":[3],"pid":{"revision_id":0,"type":"depid","value":"12973"},"status":"published"},"_oai":{"id":"oai:sucra.repo.nii.ac.jp:00012973","sets":["94:426"]},"author_link":["20612","16708"],"item_119_biblio_info_8":{"attribute_name":"書誌情報","attribute_value_mlt":[{"bibliographicIssueDates":{"bibliographicIssueDate":"2007","bibliographicIssueDateType":"Issued"},"bibliographicIssueNumber":"1-3","bibliographicPageEnd":"160","bibliographicPageStart":"153","bibliographicVolumeNumber":"817","bibliographic_titles":[{"bibliographic_title":"JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM"}]}]},"item_119_date_31":{"attribute_name":"作成日","attribute_value_mlt":[{"subitem_date_issued_datetime":"2007-12-06","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/01661280 | http://www.sciencedirect.com/science/journal/01661280","subitem_description_type":"Other"}]},"item_119_description_19":{"attribute_name":"抄録","attribute_value_mlt":[{"subitem_description":"The production mechanism and dynamics of the HNC molecule from the radical-radical CH + NH reaction on the lowest doublet potential energy surface has been theoretically studied using electronic structure calculations. We have applied a direct dynamics simulation technique at the B3LYP/6-311++G(d,p) level of theory. The accuracy of the B3LYP-level potential energy surface was systematically confirmed from the comparison to more accurate MRCI-level and CCSD(T)-level calculations. More than 250 classical trajectories were integrated and we have found that the CH + NH reaction somewhat favors the HNC + H production channel over the HCN + H production despite that the energy level of HCN + H is lower than that of HNC + H. Detailed reaction mechanisms will be discussed on the basis of the trajectory results. (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.theochem.2007.04.032","subitem_relation_type_select":"DOI"}}]},"item_119_source_id_14":{"attribute_name":"ISSN","attribute_value_mlt":[{"subitem_source_identifier":"01661280","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":"A1002318"}]},"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":"2007-9"}]},"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"}],"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":"A1002318.pdf","filesize":[{"value":"318.8 kB"}],"format":"application/pdf","licensetype":"license_note","mimetype":"application/pdf","url":{"label":"A1002318.pdf","url":"https://sucra.repo.nii.ac.jp/record/12973/files/A1002318.pdf"},"version_id":"9bc391da-5975-454a-8b2d-51e44625ac60"}]},"item_keyword":{"attribute_name":"キーワード","attribute_value_mlt":[{"subitem_subject":"reaction dynamics","subitem_subject_scheme":"Other"},{"subitem_subject":"interstellar chemistry","subitem_subject_scheme":"Other"},{"subitem_subject":"radical-radical reaction","subitem_subject_scheme":"Other"},{"subitem_subject":"classical trajectory","subitem_subject_scheme":"Other"},{"subitem_subject":"direct dynamics","subitem_subject_scheme":"Other"},{"subitem_subject":"electronic structure calculations","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":"Production of HNC from the CH(X-2 Pi) + NH(X-3 Sigma(-)) reaction: Direct dynamics study","item_titles":{"attribute_name":"タイトル","attribute_value_mlt":[{"subitem_title":"Production of HNC from the CH(X-2 Pi) + NH(X-3 Sigma(-)) reaction: Direct dynamics study"}]},"item_type_id":"119","owner":"3","path":["426"],"pubdate":{"attribute_name":"公開日","attribute_value":"2007-12-06"},"publish_date":"2007-12-06","publish_status":"0","recid":"12973","relation_version_is_last":true,"title":["Production of HNC from the CH(X-2 Pi) + NH(X-3 Sigma(-)) reaction: Direct dynamics study"],"weko_creator_id":"3","weko_shared_id":3},"updated":"2023-05-15T19:34:13.156366+00:00"}