{"created":"2023-05-15T12:35:11.076808+00:00","id":4012,"links":{},"metadata":{"_buckets":{"deposit":"1a14271f-ff08-4928-8ac5-e6513dcbab73"},"_deposit":{"created_by":3,"id":"4012","owners":[3],"pid":{"revision_id":0,"type":"depid","value":"4012"},"status":"published"},"_oai":{"id":"oai:nitech.repo.nii.ac.jp:00004012","sets":["31"]},"author_link":["11657","11658","8646"],"item_10001_biblio_info_28":{"attribute_name":"書誌情報","attribute_value_mlt":[{"bibliographicIssueDates":{"bibliographicIssueDate":"1989-10-01","bibliographicIssueDateType":"Issued"},"bibliographicIssueNumber":"7","bibliographicPageEnd":"4072","bibliographicPageStart":"4061","bibliographicVolumeNumber":"91","bibliographic_titles":[{"bibliographic_title":"Journal of Chemical Physics"}]}]},"item_10001_description_36":{"attribute_name":"内容記述","attribute_value_mlt":[{"subitem_description":"Various aspects of the intramolecular proton transfer in malonaldehyde have been investigated theoretically within the reaction surface Hamiltonian framework, which was recently applied with a two‐dimensional surface to this molecule by Carrington and Miller. The present calculation, which involves a three‐dimensional reaction surface and a high level of ab initio accuracy, gives a tunneling splitting which is -50% smaller than experiment and a hydrogen/deuterium isotope effect that is within 40% of experiment with no adjustable parameter. The vibrational wave function has been analyzed to extract an effective curvilinear tunneling path on the hypersurface. The path calculations, and other analysis, clearly demonstrate the limitations of one‐dimensional models for polyatomic tunneling systems like malonaldehyde. In addition, tunneling splittings have been calculated for excited vibrational states of malonaldehyde, leading to new insight into the multidimensional character of proton transfer.","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 E.","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 91_4061.pdf","filesize":[{"value":"1.0 MB"}],"format":"application/pdf","license_note":"Copyright (1989) 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, 91(7), pp.4061- 4072 ; 1989 and may be found at http://link.aip.org/link/?jcp/91/4061","licensetype":"license_note","mimetype":"application/pdf","url":{"label":"本文_fulltext","url":"https://nitech.repo.nii.ac.jp/record/4012/files/JCP 91_4061.pdf"},"version_id":"5e3b8125-3237-4d7e-bd53-a1cffe90fd3c"}]},"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 theoretical study of multidimensional nuclear tunneling in malonaldehyde","item_titles":{"attribute_name":"タイトル","attribute_value_mlt":[{"subitem_title":"A theoretical study of multidimensional nuclear tunneling in malonaldehyde","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":"4012","relation_version_is_last":true,"title":["A theoretical study of multidimensional nuclear tunneling in malonaldehyde"],"weko_creator_id":"3","weko_shared_id":3},"updated":"2023-05-16T14:26:15.371255+00:00"}