{"created":"2025-02-21T04:39:17.886997+00:00","id":2008929,"links":{},"metadata":{"_buckets":{"deposit":"f5d79645-e9bd-4160-986d-179fba15a36b"},"_deposit":{"created_by":41,"id":"2008929","owners":[41],"pid":{"revision_id":0,"type":"depid","value":"2008929"},"status":"published"},"_oai":{"id":"oai:hiroshima.repo.nii.ac.jp:02008929","sets":["1730444907710"]},"author_link":[],"item_1617186331708":{"attribute_name":"Title","attribute_value_mlt":[{"subitem_title":"Structures of water-CO2 and methanol-CO2 cluster ions : [H2O•(CO2)n]+ and [CH3OH•(CO2)n]+ (n=1–7)","subitem_title_language":"en"}]},"item_1617186419668":{"attribute_name":"Creator","attribute_type":"creator","attribute_value_mlt":[{"creatorNames":[{"creatorName":"Inokuchi, Yoshiya","creatorNameLang":"en"}],"familyNames":[{"familyName":"Inokuchi","familyNameLang":"en"}],"givenNames":[{"givenName":"Yoshiya","givenNameLang":"en"}]},{"creatorNames":[{"creatorName":"Kobayashi, Yusuke","creatorNameLang":"en"}],"familyNames":[{"familyName":"Kobayashi","familyNameLang":"en"}],"givenNames":[{"givenName":"Yusuke","givenNameLang":"en"}]},{"creatorNames":[{"creatorName":"Muraoka, Azusa","creatorNameLang":"en"}],"familyNames":[{"familyName":"Muraoka","familyNameLang":"en"}],"givenNames":[{"givenName":"Azusa","givenNameLang":"en"}]},{"creatorNames":[{"creatorName":"Nagata, Takashi","creatorNameLang":"en"}],"familyNames":[{"familyName":"Nagata","familyNameLang":"en"}],"givenNames":[{"givenName":"Takashi","givenNameLang":"en"}]},{"creatorNames":[{"creatorName":"Ebata, Takayuki","creatorNameLang":"en"}],"familyNames":[{"familyName":"Ebata","familyNameLang":"en"}],"givenNames":[{"givenName":"Takayuki","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) 2009 American Institute of Physics"}]},"item_1617186609386":{"attribute_name":"Subject","attribute_value_mlt":[{"subitem_subject":"430","subitem_subject_scheme":"NDC"}]},"item_1617186626617":{"attribute_name":"Description","attribute_value_mlt":[{"subitem_description":"Infrared photodissociation (IRPD) spectra of [H2O• (CO2)n]+ and [CH3OH• (CO2)n]+ (n=1–7) are measured in the 1100–3800 cm−1 region. At the same time, the solvation characteristics in the clusters are investigated theoretically; the geometry optimization and the vibrational analysis are carried out for the [H2O• (CO2)n]+ (n=1–4) and the [CH3OH• (CO2)n]+ (n=1–3) ions at the MP26-31+G* level of theory. The IRPD spectrum of the [H2O・(CO2)1]+ ion shows the free OH and the hydrogen-bonded OH stretching bands of the H2O+ ion core and the antisymmetric CO stretching band of the solvent CO2 molecule, indicating that the solvent CO2 molecule is preferentially solvated to the H2O+ ion core via the O–H• • •OCO hydrogen bond. In [H2O•(CO2)2]+, the free OH stretching band is not observed; both of the OH groups of the H2O+ ion core are hydrogen bonded to the solvent CO2 molecules. Spectral features of the IRPD spectra of [H2O•(CO2)n]+ (n=3–7) suggest that the third and the fourth CO2 molecules are bound to the oxygen atom of the H2O+ ion core, and that the first solvation shell of the H2O+ ion core becomes filled with four CO2 molecules. All the IRPD spectra of the [CH3OH•(CO2)] + (n=1–7) ions display the hydrogen-bonded OH stretching band of the CH3OH+ ion core, meaning that the solvent CO2 molecule is preferentially bonded to the OH group of the CH3OH+ ion core, similar to the case of [H2O•(CO2)n]+. Quantum chemical calculations for the [CH3OH• (CO2)1–3]+ ions demonstrate that the second and the third solvent CO2 molecules are bonded to the oxygen atom of the CH3OH+ ion core.","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"}]},"item_1617187024783":{"attribute_name":"Page Start","attribute_value_mlt":[{"subitem_start_page":"154304-1"}]},"item_1617187056579":{"attribute_name":"Bibliographic Information","attribute_value_mlt":[{"bibliographicIssueDates":{"bibliographicIssueDate":"2009-04-16","bibliographicIssueDateType":"Issued"},"bibliographicIssueNumber":"15","bibliographicPageEnd":"154304-12","bibliographicPageStart":"154304-1","bibliographicVolumeNumber":"130","bibliographic_titles":[{"bibliographic_title":"The Journal of Chemical Physics"},{"bibliographic_title":"The 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":"10.1063/1.3116144","subitem_relation_type_select":"DOI"}},{"subitem_relation_type":"isVersionOf","subitem_relation_type_id":{"subitem_relation_type_id_text":"http://dx.doi.org/10.1063/1.3116144","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_2009_130_154304.pdf","filesize":[{"value":"976.5 KB"}],"mimetype":"application/pdf","url":{"objectType":"fulltext","url":"https://hiroshima.repo.nii.ac.jp/record/2008929/files/JChemPhys_2009_130_154304.pdf"},"version_id":"ef672c64-a826-41b1-b27e-dedd96e08608"}]},"item_1732771732025":{"attribute_name":"旧ID","attribute_value":"37645"},"item_title":"Structures of water-CO2 and methanol-CO2 cluster ions : [H2O•(CO2)n]+ and [CH3OH•(CO2)n]+ (n=1–7)","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":"2008929","relation_version_is_last":true,"title":["Structures of water-CO2 and methanol-CO2 cluster ions : [H2O•(CO2)n]+ and [CH3OH•(CO2)n]+ (n=1–7)"],"weko_creator_id":"41","weko_shared_id":-1},"updated":"2025-02-22T04:37:00.986774+00:00"}