{"@context":{"@vocab":"https://cir.nii.ac.jp/schema/1.0/","rdfs":"http://www.w3.org/2000/01/rdf-schema#","dc":"http://purl.org/dc/elements/1.1/","dcterms":"http://purl.org/dc/terms/","foaf":"http://xmlns.com/foaf/0.1/","prism":"http://prismstandard.org/namespaces/basic/2.0/","cinii":"http://ci.nii.ac.jp/ns/1.0/","datacite":"https://schema.datacite.org/meta/kernel-4/","ndl":"http://ndl.go.jp/dcndl/terms/","jpcoar":"https://github.com/JPCOAR/schema/blob/master/2.0/"},"@id":"https://cir.nii.ac.jp/crid/1361699995664280448.json","@type":"Article","productIdentifier":[{"identifier":{"@type":"DOI","@value":"10.1016/s0009-2614(01)00396-7"}},{"identifier":{"@type":"URI","@value":"https://api.elsevier.com/content/article/PII:S0009261401003967?httpAccept=text/xml"}},{"identifier":{"@type":"URI","@value":"https://api.elsevier.com/content/article/PII:S0009261401003967?httpAccept=text/plain"}}],"dc:title":[{"@value":"Ab initio study of (CO2)−: structures and stabilities of isomers"}],"description":[{"notation":[{"@value":"Abstract   The geometrical structures and stabilities of (CO 2 )  n   −  with the size range 3⩽ n ⩽6 are investigated by ab initio calculations including the effects of electron correlation. The calculations have shown that the structures of (CO 2 )  n   −  can be formulated by either CO 2  − ·(CO 2 )  n −1  or C 2 O 4  − ·(CO 2 )  n −2 , and that the geometry of the (CO 2 ) 2  −  dimer remains more or less in all the optimized structures. In all the sizes investigated in the present study, the most stable isomers are of the C 2 O 4  − ·(CO 2 )  n −2  form, being consistent with the results obtained in photoelectron spectroscopic studies."}]}],"creator":[{"@id":"https://cir.nii.ac.jp/crid/1381699995664280448","@type":"Researcher","foaf:name":[{"@value":"Morihisa Saeki"}]},{"@id":"https://cir.nii.ac.jp/crid/1381699995664280321","@type":"Researcher","foaf:name":[{"@value":"Tatsuya Tsukuda"}]},{"@id":"https://cir.nii.ac.jp/crid/1381699995664280320","@type":"Researcher","foaf:name":[{"@value":"Takashi Nagata"}]}],"publication":{"publicationIdentifier":[{"@type":"PISSN","@value":"00092614"}],"prism:publicationName":[{"@value":"Chemical Physics Letters"}],"dc:publisher":[{"@value":"Elsevier BV"}],"prism:publicationDate":"2001-06","prism:volume":"340","prism:number":"3-4","prism:startingPage":"376","prism:endingPage":"384"},"reviewed":"false","dc:rights":["https://www.elsevier.com/tdm/userlicense/1.0/","https://www.elsevier.com/legal/tdmrep-license"],"url":[{"@id":"https://api.elsevier.com/content/article/PII:S0009261401003967?httpAccept=text/xml"},{"@id":"https://api.elsevier.com/content/article/PII:S0009261401003967?httpAccept=text/plain"}],"createdAt":"2002-07-25","modifiedAt":"2025-09-14","relatedProduct":[{"@id":"https://cir.nii.ac.jp/crid/1050303564712194432","@type":"Article","resourceType":"学術雑誌論文(journal article)","relationType":["isReferencedBy"],"jpcoar:relatedTitle":[{"@language":"en","@value":"IR photodissociation spectroscopy of (OCS)n+ and (OCS)n- cluster ions : Similarity and dissimilarity in the structure of CO2, OCS, and CS2 cluster ions"},{"@value":"IR photodissociation spectroscopy of (OCS)<i>n</i>+ and (OCS)<i>n</i>− cluster ions: Similarity and dissimilarity in the structure of CO2, OCS, and CS2 cluster ions"}]},{"@id":"https://cir.nii.ac.jp/crid/1050303564713165824","@type":"Article","resourceType":"学術雑誌論文(journal article)","relationType":["isReferencedBy"],"jpcoar:relatedTitle":[{"@language":"en","@value":"Structural Evolution of the [(CO2)n(H2O)]- Cluster Anions : Quantifying the Effect of Hydration on the Excess Charge Accommodation Motif"},{"@value":"Structural Evolution of the [(CO<sub>2</sub>)<sub><i>n</i></sub>(H<sub>2</sub>O)]<sup>−</sup> Cluster Anions: Quantifying the Effect of Hydration on the Excess Charge Accommodation Motif"},{"@value":"Structural evolution of the [(CO2)n(H2O)]− cluster anions: quantifying the effect of hydration on the excess charge accommodation motif"}]},{"@id":"https://cir.nii.ac.jp/crid/1360567182031821824","@type":"Article","resourceType":"学術雑誌論文(journal article)","relationType":["isReferencedBy"],"jpcoar:relatedTitle":[{"@value":"Theoretical calculations of photoelectron spectrum of (Au–CO2)− anion"}]},{"@id":"https://cir.nii.ac.jp/crid/1360848657008498432","@type":"Article","resourceType":"学術雑誌論文(journal article)","relationType":["isReferencedBy"],"jpcoar:relatedTitle":[{"@value":"The effects of water microsolvation on the C 2 O 4 − ↔ CO 2 ·CO 2 − core switching reaction: Perspective from exploration of pathways on the potential energy surfaces of small [(CO 2 ) 2 (H 2 O) n ] − ( n = 1 and 2) clusters"}]}],"dataSourceIdentifier":[{"@type":"CROSSREF","@value":"10.1016/s0009-2614(01)00396-7"},{"@type":"OPENAIRE","@value":"doi_dedup___::dbc671ba4fbd56525ecf0002808f67db"},{"@type":"CROSSREF","@value":"10.1016/j.comptc.2017.02.020_references_DOI_MS7uUBrFA4eX4sUILM6S6pdxoc2"},{"@type":"CROSSREF","@value":"10.1063/1.4921991_references_DOI_MS7uUBrFA4eX4sUILM6S6pdxoc2"},{"@type":"CROSSREF","@value":"10.1021/jp903578e_references_DOI_MS7uUBrFA4eX4sUILM6S6pdxoc2"},{"@type":"CROSSREF","@value":"10.1016/j.comptc.2018.07.019_references_DOI_MS7uUBrFA4eX4sUILM6S6pdxoc2"}]}