DC Field | Value | Language |
---|---|---|
dc.contributor.author | Yoon, J | - |
dc.contributor.author | Kim, KS | - |
dc.contributor.author | Baeck, KK | - |
dc.date.accessioned | 2015-06-25T02:19:49Z | - |
dc.date.available | 2015-06-25T02:19:49Z | - |
dc.date.created | 2009-02-28 | - |
dc.date.issued | 2000-06-01 | - |
dc.identifier.issn | 0021-9606 | - |
dc.identifier.other | 2015-OAK-0000001327 | en_US |
dc.identifier.uri | https://oasis.postech.ac.kr/handle/2014.oak/10755 | - |
dc.description.abstract | The low-lying electronic states of Ag-3(-)((1)Sigma(g)(+),B-3(2)), Ag-3(B-2(2),(2)A(1),B-2(1),B-4(2),(2)Sigma(u)(+),1 (2)Sigma(g)(+),2 (2)Sigma(g)(+),(2)Pi(u),(4)Sigma(u)(+)), and Ag-3(+)((1)A(1),(1)Sigma(g)(+),(3)Sigma(u)(+),(3)A(1)) are studied by ab initio calculations with the Stuttgart effective core potentials and corresponding (8s7p6d)/[6s5p3d] and (8s7p5d3f )/[6s5p3d3f] basis sets. The geometries, vibrational frequencies, and energetic splittings are obtained by the coupled-cluster method including singles and doubles (CCSD) and those including up to the noniterative triples [CCSD(T)] correlation methods with additional frozen core molecular orbitals corresponding to 4s and 4p orbitals. The results for well-studied states (Ag-3(-) (1)Sigma(g)(+);Ag-3 B-2(2),(2)A(1),(2)Sigma(u)(+);Ag-3(+) (1)A(1)) are in good agreement with previous experimental results, and therefore our results for other newly studied states are expected to be reliable. The vertical detachment energies of Ag-3(-) are obtained by the electron excitation equation-of-motion coupled-cluster (EE-EOM-CCSD) method and the average deviation from the experimental results is small without any scaling correction of the obtained values. The effect of the f-functions in the basis sets and the noniterative triples in the CCSD(T) method is discussed; the bond lengths are reduced significantly and the vertical detachment energies and ionization potentials are in much better agreement with experiment. (C) 2000 American Institute of Physics. [S0021-9606(00)30621-3]. | - |
dc.description.statementofresponsibility | open | en_US |
dc.language | English | - |
dc.publisher | AMER INST PHYSICS | - |
dc.relation.isPartOf | JOURNAL OF CHEMICAL PHYSICS | - |
dc.rights | BY_NC_ND | en_US |
dc.rights.uri | http://creativecommons.org/licenses/by-nc-nd/2.0/kr | en_US |
dc.title | Ab initio study of the low-lying electronic states of Ag-3(-), Ag-3, and Ag-3(+): A coupled-cluster approach | - |
dc.type | Article | - |
dc.contributor.college | 화학과 | en_US |
dc.identifier.doi | 10.1063/1.481553 | - |
dc.author.google | Yoon, J | en_US |
dc.author.google | Kim, KS | en_US |
dc.author.google | Baeck, KK | en_US |
dc.relation.volume | 112 | en_US |
dc.relation.issue | 21 | en_US |
dc.relation.startpage | 9335 | en_US |
dc.relation.lastpage | 9342 | en_US |
dc.contributor.id | 10051563 | en_US |
dc.relation.journal | JOURNAL OF CHEMICAL PHYSICS | en_US |
dc.relation.index | SCI급, SCOPUS 등재논문 | en_US |
dc.relation.sci | SCI | en_US |
dc.collections.name | Journal Papers | en_US |
dc.type.rims | ART | - |
dc.identifier.bibliographicCitation | JOURNAL OF CHEMICAL PHYSICS, v.112, no.21, pp.9335 - 9342 | - |
dc.identifier.wosid | 000087139700017 | - |
dc.date.tcdate | 2019-01-01 | - |
dc.citation.endPage | 9342 | - |
dc.citation.number | 21 | - |
dc.citation.startPage | 9335 | - |
dc.citation.title | JOURNAL OF CHEMICAL PHYSICS | - |
dc.citation.volume | 112 | - |
dc.contributor.affiliatedAuthor | Kim, KS | - |
dc.identifier.scopusid | 2-s2.0-0033700798 | - |
dc.embargo.liftdate | 9999-12-31 | - |
dc.embargo.terms | 9999-12-31 | - |
dc.description.journalClass | 1 | - |
dc.description.journalClass | 1 | - |
dc.description.wostc | 57 | - |
dc.type.docType | Article | - |
dc.subject.keywordPlus | IB METALS CU | - |
dc.subject.keywordPlus | POTENTIAL-CONFIGURATION INTERACTION | - |
dc.subject.keywordPlus | PHOTOELECTRON-SPECTROSCOPY | - |
dc.subject.keywordPlus | SILVER CLUSTERS | - |
dc.subject.keywordPlus | IONIZATION-POTENTIALS | - |
dc.subject.keywordPlus | MOLECULAR-ORBITALS | - |
dc.subject.keywordPlus | EXCESS ELECTRON | - |
dc.subject.keywordPlus | TRANSITION | - |
dc.subject.keywordPlus | TRIMERS | - |
dc.subject.keywordPlus | SPECTRA | - |
dc.relation.journalWebOfScienceCategory | Chemistry, Physical | - |
dc.relation.journalWebOfScienceCategory | Physics, Atomic, Molecular & Chemical | - |
dc.description.journalRegisteredClass | scie | - |
dc.description.journalRegisteredClass | scopus | - |
dc.relation.journalResearchArea | Chemistry | - |
dc.relation.journalResearchArea | Physics | - |
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