{"created":"2025-02-21T03:47:05.551175+00:00","id":2007277,"links":{},"metadata":{"_buckets":{"deposit":"e5490787-3782-4def-9b28-37062c81a56d"},"_deposit":{"created_by":41,"id":"2007277","owners":[41],"pid":{"revision_id":0,"type":"depid","value":"2007277"},"status":"published"},"_oai":{"id":"oai:hiroshima.repo.nii.ac.jp:02007277","sets":["1730444907710"]},"author_link":[],"item_1617186331708":{"attribute_name":"Title","attribute_value_mlt":[{"subitem_title":"Franck-Condon factors based on anharmonic vibrational wave functions of polyatomic molecules","subitem_title_language":"en"}]},"item_1617186419668":{"attribute_name":"Creator","attribute_type":"creator","attribute_value_mlt":[{"creatorNames":[{"creatorName":"Rodriguez-Garcia, Valerie","creatorNameLang":"en"}],"familyNames":[{"familyName":"Rodriguez-Garcia","familyNameLang":"en"}],"givenNames":[{"givenName":"Valerie","givenNameLang":"en"}]},{"creatorNames":[{"creatorName":"Yagi, Kiyoshi","creatorNameLang":"en"}],"familyNames":[{"familyName":"Yagi","familyNameLang":"en"}],"givenNames":[{"givenName":"Kiyoshi","givenNameLang":"en"}]},{"creatorNames":[{"creatorName":"Hirao, Kimihiko","creatorNameLang":"en"}],"familyNames":[{"familyName":"Hirao","familyNameLang":"en"}],"givenNames":[{"givenName":"Kimihiko","givenNameLang":"en"}]},{"creatorNames":[{"creatorName":"Iwata, Suehiro","creatorNameLang":"en"}],"familyNames":[{"familyName":"Iwata","familyNameLang":"en"}],"givenNames":[{"givenName":"Suehiro","givenNameLang":"en"}]},{"creatorNames":[{"creatorName":"Hirata, So","creatorNameLang":"en"}],"familyNames":[{"familyName":"Hirata","familyNameLang":"en"}],"givenNames":[{"givenName":"So","givenNameLang":"en"}]}]},"item_1617186476635":{"attribute_name":"Access Rights","attribute_value_mlt":[{"subitem_access_right":"open access","subitem_access_right_uri":"http://purl.org/coar/access_right/c_abf2"}]},"item_1617186499011":{"attribute_name":"Rights","attribute_value_mlt":[{"subitem_rights":"Copyright (c) 2006 American Institute of Physics."}]},"item_1617186609386":{"attribute_name":"Subject","attribute_value_mlt":[{"subitem_subject":"Franck-Condon factors","subitem_subject_scheme":"Other"},{"subitem_subject":"vibrational states","subitem_subject_scheme":"Other"},{"subitem_subject":"wave functions","subitem_subject_scheme":"Other"},{"subitem_subject":"SCF calculations","subitem_subject_scheme":"Other"},{"subitem_subject":"configuration interactions","subitem_subject_scheme":"Other"},{"subitem_subject":"harmonic oscillators","subitem_subject_scheme":"Other"},{"subitem_subject":"molecular electronic states","subitem_subject_scheme":"Other"},{"subitem_subject":"coupled cluster calculations","subitem_subject_scheme":"Other"},{"subitem_subject":"perturbation theory","subitem_subject_scheme":"Other"},{"subitem_subject":"photoelectron spectra","subitem_subject_scheme":"Other"},{"subitem_subject":"water","subitem_subject_scheme":"Other"},{"subitem_subject":"positive ions","subitem_subject_scheme":"Other"},{"subitem_subject":"organic compounds","subitem_subject_scheme":"Other"},{"subitem_subject":"spectral line intensity","subitem_subject_scheme":"Other"},{"subitem_subject":"potential energy surfaces","subitem_subject_scheme":"Other"}]},"item_1617186626617":{"attribute_name":"Description","attribute_value_mlt":[{"subitem_description":"Franck-Condon (FC) integrals of polyatomic molecules are computed on the basis of vibrational self-consistent-field (VSCF) or configuration-interaction (VCI) calculations capable of including vibrational anharmonicity to any desired extent (within certain molecular size limits). The anharmonic vibrational wave functions of the initial and final states are expanded unambiguously by harmonic oscillator basis functions of normal coordinates of the respective electronic states. The anharmonic FC integrals are then obtained as linear combinations of harmonic counterparts, which can, in turn, be evaluated by established techniques taking account of the Duschinsky rotations, geometry displacements, and frequency changes. Alternatively, anharmonic wave functions of both states are expanded by basis functions of just one electronic state, permitting the FC integral to be evaluated directly by the Gauss-Hermite quadrature used in the VSCF and VCI steps [Bowman et al., Mol. Phys. 104, 33 (2006)]. These methods in conjunction with the VCI and coupled-cluster with singles, doubles, and perturbative triples [CCSD(T)] method have predicted the peak positions and intensities of the vibrational manifold in the X̃ 2B1 photoelectron band of H2O with quantitative accuracy. It has revealed that two weakly visible peaks are the result of intensity borrowing from nearby states through anharmonic couplings, an effect explained qualitatively by VSCF and quantitatively by VCI, but not by the harmonic approximation. The X̃ 2B2 photoelectron band of H2CO is less accurately reproduced by this method, likely because of the inability of CCSD(T)/ cc-pVTZ to describe the potential energy surface of open-shell H2CO+ with the same high accuracy as in H2O+.","subitem_description_language":"en"}]},"item_1617186643794":{"attribute_name":"Publisher","attribute_value_mlt":[{"subitem_publisher":"American Institute of Physics"}]},"item_1617186702042":{"attribute_name":"Language","attribute_value_mlt":[{"subitem_language":"eng"}]},"item_1617186920753":{"attribute_name":"Source Identifier","attribute_value_mlt":[{"subitem_source_identifier":"0021-9606","subitem_source_identifier_type":"ISSN"},{"subitem_source_identifier":"AA00694991","subitem_source_identifier_type":"NCID"}]},"item_1617187024783":{"attribute_name":"Page Start","attribute_value_mlt":[{"subitem_start_page":"014109-1"}]},"item_1617187056579":{"attribute_name":"Bibliographic Information","attribute_value_mlt":[{"bibliographicIssueDates":{"bibliographicIssueDate":"2006-07-07","bibliographicIssueDateType":"Issued"},"bibliographicIssueNumber":"1","bibliographicPageEnd":"014109-9","bibliographicPageStart":"014109-1","bibliographicVolumeNumber":"125","bibliographic_titles":[{"bibliographic_title":"Journal of Chemical Physics"},{"bibliographic_title":"Journal of Chemical Physics"}]}]},"item_1617258105262":{"attribute_name":"Resource Type","attribute_value_mlt":[{"resourcetype":"journal article","resourceuri":"http://purl.org/coar/resource_type/c_6501"}]},"item_1617265215918":{"attribute_name":"Version Type","attribute_value_mlt":[{"subitem_version_resource":"http://purl.org/coar/version/c_970fb48d4fbd8a85","subitem_version_type":"VoR"}]},"item_1617353299429":{"attribute_name":"Relation","attribute_value_mlt":[{"subitem_relation_type_id":{"subitem_relation_type_id_text":"10.1063/1.2209676","subitem_relation_type_select":"DOI"}},{"subitem_relation_type_id":{"subitem_relation_type_id_text":"http://dx.doi.org/10.1063/1.2209676","subitem_relation_type_select":"DOI"}}]},"item_1617605131499":{"attribute_name":"File","attribute_type":"file","attribute_value_mlt":[{"accessrole":"open_access","date":[{"dateType":"Available","dateValue":"2023-03-18"}],"displaytype":"simple","filename":"JChemPhys_125_014109.pdf","filesize":[{"value":"161.9 KB"}],"mimetype":"application/pdf","url":{"objectType":"fulltext","url":"https://hiroshima.repo.nii.ac.jp/record/2007277/files/JChemPhys_125_014109.pdf"},"version_id":"cfe47df5-31d0-47be-b371-cfeff1177bf9"}]},"item_1732771732025":{"attribute_name":"旧ID","attribute_value":"19504"},"item_title":"Franck-Condon factors based on anharmonic vibrational wave functions of polyatomic molecules","item_type_id":"40003","owner":"41","path":["1730444907710"],"pubdate":{"attribute_name":"PubDate","attribute_value":"2023-03-18"},"publish_date":"2023-03-18","publish_status":"0","recid":"2007277","relation_version_is_last":true,"title":["Franck-Condon factors based on anharmonic vibrational wave functions of polyatomic molecules"],"weko_creator_id":"41","weko_shared_id":-1},"updated":"2025-02-21T09:36:33.673053+00:00"}