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DC Field | Value | Language |
---|---|---|
dc.citation.endPage | 331 | - |
dc.citation.number | 3 | - |
dc.citation.startPage | 330 | - |
dc.citation.title | CHEMISTRY LETTERS | - |
dc.citation.volume | 34 | - |
dc.contributor.author | Franz, J | - |
dc.contributor.author | Peyerimhoff, SD | - |
dc.contributor.author | Hanrath, M | - |
dc.contributor.author | Kwon, Oh Hoon | - |
dc.contributor.author | Jang, DJ | - |
dc.date.accessioned | 2023-12-22T10:37:43Z | - |
dc.date.available | 2023-12-22T10:37:43Z | - |
dc.date.created | 2014-11-13 | - |
dc.date.issued | 2005-03 | - |
dc.description.abstract | The electronic spectrum of 7-hydroxyquinoline has been studied by using ab initio Multi-State Multi-Reference Møller-Plesset Second-Order Perturbation Theory (MSMRMP2). The energy range up to 6.5 eV is taken into consideration. The lowest π-π* transition is calculated to have an energy of 3.65 eV in good agreement with experimental data. Several other π-π* transitions are predicted to have excitation energies of 4.93, 5.20, 5.47, and 6.08 eV. Excitations out of the highest occupied σ orbital into the lowest unoccupied π* orbitals are computed to occur at 5.28 and 6.44 eV. The π-σ* transition is predicted at 5.87 eV. The σ* orbital involved is identified as the Rydberg 3s orbital having antibonding character along the OH bond. | - |
dc.identifier.bibliographicCitation | CHEMISTRY LETTERS, v.34, no.3, pp.330 - 331 | - |
dc.identifier.doi | 10.1246/cl.2005.330 | - |
dc.identifier.issn | 0366-7022 | - |
dc.identifier.scopusid | 2-s2.0-19544364910 | - |
dc.identifier.uri | https://scholarworks.unist.ac.kr/handle/201301/8786 | - |
dc.identifier.url | http://www.scopus.com/inward/record.url?partnerID=HzOxMe3b&scp=19544364910 | - |
dc.identifier.wosid | 000227710300026 | - |
dc.language | 영어 | - |
dc.publisher | CHEMICAL SOC JAPAN | - |
dc.title | Ab initio study of the electronic spectrum of 7-hydroxyquinoline | - |
dc.type | Article | - |
dc.description.journalRegisteredClass | scopus | - |
dc.subject.keywordPlus | PROTON-TRANSFER | - |
dc.subject.keywordPlus | STATE | - |
dc.subject.keywordPlus | AMMONIA | - |
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