{"created":"2021-03-01T06:13:42.214709+00:00","id":7064,"links":{},"metadata":{"_buckets":{"deposit":"1bf6d052-bbfb-4dac-83db-0d864898410b"},"_deposit":{"id":"7064","owners":[],"pid":{"revision_id":0,"type":"depid","value":"7064"},"status":"published"},"_oai":{"id":"oai:nagoya.repo.nii.ac.jp:00007064","sets":["312:313:314"]},"author_link":["19051","19052"],"item_10_biblio_info_6":{"attribute_name":"書誌情報","attribute_value_mlt":[{"bibliographicIssueDates":{"bibliographicIssueDate":"2004-09-01","bibliographicIssueDateType":"Issued"},"bibliographicIssueNumber":"9","bibliographicPageEnd":"3972","bibliographicPageStart":"3964","bibliographicVolumeNumber":"121","bibliographic_titles":[{"bibliographic_title":"JOURNAL OF CHEMICAL PHYSICS","bibliographic_titleLang":"en"}]}]},"item_10_description_4":{"attribute_name":"抄録","attribute_value_mlt":[{"subitem_description":"We propose a minimum principle to derive a QM/MM (quantum-mechanical/molecular-mechanical) method from the first principle. We approximate the Hamiltonian of a spectator substituent as the structure-dependent effective Hamiltonian in a least-squares sense. This effective Hamiltonian is expanded with the orthogonal operator set called the normal-ordered product. We determine the structure-dependent energy that corresponds to the classical MM energy and the extra one-electron potential that takes account of the interface effects. This QM/MM method is free from the double-counting problem and the artificial truncation of the localized molecular orbitals. As a numerical example we determine the one-electron effective Hamiltonian of the methyl group. This effective Hamiltonian is applied to the ethane and CH3CH2X molecules (X=CH_3, NH_2 , OH, F, COOH, NH^＋_3 , OH^＋_2  , and COO^-). It reproduced the relative energies, potential energy curves, and the Mulliken populations of the all-electron calculations fairly well.","subitem_description_language":"en","subitem_description_type":"Abstract"}]},"item_10_identifier_60":{"attribute_name":"URI","attribute_value_mlt":[{"subitem_identifier_type":"HDL","subitem_identifier_uri":"http://hdl.handle.net/2237/8738"}]},"item_10_publisher_32":{"attribute_name":"出版者","attribute_value_mlt":[{"subitem_publisher":"American Institute of Physics","subitem_publisher_language":"en"}]},"item_10_relation_11":{"attribute_name":"DOI","attribute_value_mlt":[{"subitem_relation_type":"isVersionOf","subitem_relation_type_id":{"subitem_relation_type_id_text":"https://doi.org/10.1063/1.1772354","subitem_relation_type_select":"DOI"}}]},"item_10_rights_12":{"attribute_name":"権利","attribute_value_mlt":[{"subitem_rights":"Copyright (2004) 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.","subitem_rights_language":"en"}]},"item_10_select_15":{"attribute_name":"著者版フラグ","attribute_value_mlt":[{"subitem_select_item":"publisher"}]},"item_10_text_14":{"attribute_name":"フォーマット","attribute_value_mlt":[{"subitem_text_value":"application/pdf"}]},"item_1615787544753":{"attribute_name":"出版タイプ","attribute_value_mlt":[{"subitem_version_resource":"http://purl.org/coar/version/c_970fb48d4fbd8a85","subitem_version_type":"VoR"}]},"item_access_right":{"attribute_name":"アクセス権","attribute_value_mlt":[{"subitem_access_right":"open access","subitem_access_right_uri":"http://purl.org/coar/access_right/c_abf2"}]},"item_creator":{"attribute_name":"著者","attribute_type":"creator","attribute_value_mlt":[{"creatorNames":[{"creatorName":"Yasuda, Koji","creatorNameLang":"en"}],"nameIdentifiers":[{"nameIdentifier":"19051","nameIdentifierScheme":"WEKO"}]},{"creatorNames":[{"creatorName":"Yamaki, Daisuke","creatorNameLang":"en"}],"nameIdentifiers":[{"nameIdentifier":"19052","nameIdentifierScheme":"WEKO"}]}]},"item_files":{"attribute_name":"ファイル情報","attribute_type":"file","attribute_value_mlt":[{"accessrole":"open_date","date":[{"dateType":"Available","dateValue":"2018-02-19"}],"displaytype":"detail","filename":"ChemPhys_121-3964.pdf","filesize":[{"value":"147.0 kB"}],"format":"application/pdf","licensetype":"license_note","mimetype":"application/pdf","url":{"label":"ChemPhys_121-3964.pdf","objectType":"fulltext","url":"https://nagoya.repo.nii.ac.jp/record/7064/files/ChemPhys_121-3964.pdf"},"version_id":"629d1790-c246-4dec-8822-6b8ab6da5d62"}]},"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":"Simple minimum principle to derive a quantum-mechanical/molecular-mechanical method","item_titles":{"attribute_name":"タイトル","attribute_value_mlt":[{"subitem_title":"Simple minimum principle to derive a quantum-mechanical/molecular-mechanical method","subitem_title_language":"en"}]},"item_type_id":"10","owner":"1","path":["314"],"pubdate":{"attribute_name":"PubDate","attribute_value":"2007-09-05"},"publish_date":"2007-09-05","publish_status":"0","recid":"7064","relation_version_is_last":true,"title":["Simple minimum principle to derive a quantum-mechanical/molecular-mechanical method"],"weko_creator_id":"1","weko_shared_id":-1},"updated":"2023-01-16T05:02:45.529396+00:00"}