{"created":"2023-05-15T12:35:15.054550+00:00","id":4077,"links":{},"metadata":{"_buckets":{"deposit":"b6ddd7a5-96e5-4f66-bd09-91cd01b3ef1d"},"_deposit":{"created_by":3,"id":"4077","owners":[3],"pid":{"revision_id":0,"type":"depid","value":"4077"},"status":"published"},"_oai":{"id":"oai:nitech.repo.nii.ac.jp:00004077","sets":["31"]},"author_link":["11657","8646","11957"],"item_10001_biblio_info_28":{"attribute_name":"書誌情報","attribute_value_mlt":[{"bibliographicIssueDates":{"bibliographicIssueDate":"1991-03-01","bibliographicIssueDateType":"Issued"},"bibliographicIssueNumber":"5","bibliographicPageEnd":"3643","bibliographicPageStart":"3633","bibliographicVolumeNumber":"94","bibliographic_titles":[{"bibliographic_title":"Journal of Chemical Physics"}]}]},"item_10001_description_36":{"attribute_name":"内容記述","attribute_value_mlt":[{"subitem_description":"The double proton transfer reaction of the isolated formic acid dimer has been investigated within the reaction surface Hamiltonian framework, using a newly calculated three‐dimensional ab initio potential energy surface. The symmetric (synchronous) proton movement, the asymmetric (asynchronous) proton movement and the relative motion of two formic acid molecules have been explicitly included in the calculation. The calculation gives a tunneling splitting of 0.004 cm-1, which is considerably smaller than a previous theoretical prediction (0.3 cm-1). An effective tunneling path has been calculated from the lowest vibrational eigenfunction of the reaction surface Hamiltonian, and the path deviates significantly from the minimum energy path on the potential energy surface. The new results are consistent with the conventional understanding of heavy-light-heavy mass combination reactions. The effective reaction path from this calculation reveals evidence of asymmetric proton movement. However, a synchronous double proton transfer is the major mode of reaction. Tunneling splittings for a few excited vibrational levels have also been calculated within the reaction surface Hamiltonian framework. Vibrational excitation of a large amplitude, heavy atom mode dramatically increases the tunneling splitting.","subitem_description_type":"Other"}]},"item_10001_description_38":{"attribute_name":"フォーマット","attribute_value_mlt":[{"subitem_description":"application/pdf","subitem_description_type":"Other"}]},"item_10001_full_name_27":{"attribute_name":"著者別名","attribute_value_mlt":[{"nameIdentifiers":[{},{}],"names":[{"name":"志田, 典弘"}]}]},"item_10001_publisher_29":{"attribute_name":"出版者","attribute_value_mlt":[{"subitem_publisher":"American Institute of Physics"}]},"item_10001_source_id_30":{"attribute_name":"ISSN","attribute_value_mlt":[{"subitem_source_identifier":"00219606","subitem_source_identifier_type":"ISSN"}]},"item_10001_source_id_32":{"attribute_name":"書誌レコードID（NCID）","attribute_value_mlt":[{"subitem_source_identifier":"AA00694991","subitem_source_identifier_type":"NCID"}]},"item_10001_version_type_33":{"attribute_name":"著者版フラグ","attribute_value_mlt":[{"subitem_version_resource":"http://purl.org/coar/version/c_970fb48d4fbd8a85","subitem_version_type":"VoR"}]},"item_creator":{"attribute_name":"著者","attribute_type":"creator","attribute_value_mlt":[{"creatorNames":[{"creatorName":"Shida, Norihiro","creatorNameLang":"en"}],"nameIdentifiers":[{},{}]},{"creatorNames":[{"creatorName":"Barbara, Paul F.","creatorNameLang":"en"}],"nameIdentifiers":[{}]},{"creatorNames":[{"creatorName":"Almlof, Jan","creatorNameLang":"en"}],"nameIdentifiers":[{}]}]},"item_files":{"attribute_name":"ファイル情報","attribute_type":"file","attribute_value_mlt":[{"accessrole":"open_date","date":[{"dateType":"Available","dateValue":"2017-01-23"}],"displaytype":"detail","filename":"JCP 94_3633.pdf","filesize":[{"value":"944.7 kB"}],"format":"application/pdf","license_note":"Copyright (1991) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.The following article appeared in Journal of Chemical Physics,  94(5), pp.3633- 3643 ; 1991 and may be found at http://link.aip.org/link/?jcp/94/3633","licensetype":"license_note","mimetype":"application/pdf","url":{"label":"本文_fulltext","url":"https://nitech.repo.nii.ac.jp/record/4077/files/JCP 94_3633.pdf"},"version_id":"78d985bd-7216-4fef-b304-72e628cb7cd6"}]},"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":"A reaction surface Hamiltonian treatment of the double proton transfer of formic acid dimer","item_titles":{"attribute_name":"タイトル","attribute_value_mlt":[{"subitem_title":"A reaction surface Hamiltonian treatment of the double proton transfer of formic acid dimer","subitem_title_language":"en"}]},"item_type_id":"10001","owner":"3","path":["31"],"pubdate":{"attribute_name":"公開日","attribute_value":"2012-11-07"},"publish_date":"2012-11-07","publish_status":"0","recid":"4077","relation_version_is_last":true,"title":["A reaction surface Hamiltonian treatment of the double proton transfer of formic acid dimer"],"weko_creator_id":"3","weko_shared_id":3},"updated":"2023-05-16T14:25:34.849491+00:00"}