DC Field | Value | Language |
---|---|---|
dc.contributor.author | Ahn, Doo-Sik | ko |
dc.contributor.author | Choi, Kyo-Won | ko |
dc.contributor.author | Baek, Sun Jong | ko |
dc.contributor.author | Choi, Young S. | ko |
dc.contributor.author | Lee, Sungyul | ko |
dc.contributor.author | Choi, Heechol | ko |
dc.contributor.author | Baeck, Kyoung Koo | ko |
dc.contributor.author | Kim, Sangkyu | ko |
dc.date.accessioned | 2009-08-27T02:56:30Z | - |
dc.date.available | 2009-08-27T02:56:30Z | - |
dc.date.created | 2012-02-06 | - |
dc.date.created | 2012-02-06 | - |
dc.date.issued | 2008-08 | - |
dc.identifier.citation | CHEMPHYSCHEM, v.9, no.11, pp.1610 - 1616 | - |
dc.identifier.issn | 1439-4235 | - |
dc.identifier.uri | http://hdl.handle.net/10203/10812 | - |
dc.description.abstract | The molecular structure of pyridozine in the first electronically excited state (S-1) is deduced from the combined use of resonance-enhanced two-photon ionization and mass-analyzed threshold ionization spectroscopic methods. The equation-of-motion coupled-cluster single and double (EOM-CCSD) calculation gives the distorted planar geometry for the most stable structure of the S-1 pyridazine. The symmetry constraint of C-2v is relaxed to that of C-5, and consequently many in-plane vibrational modes are found to be optically active in both S-1-S-0 and D-0-S-1 excitation spectra, being appropriately assigned from the comparison of their frequencies with ob initio values. This indicates that the S-1-S-0 excitation is partially localized, and provides an alternative explanation for the long-standing spectroscopic puzzle in S-1 pyridazine. | - |
dc.description.sponsorship | This work was supported by KOSEF (M10703000936-07M0300- 93610 and R01-2007-000-10766-0), SRC (R11-2007-012-01002-0), and KISTI Supercomputing Center (KSC-2007-S00-2010). | en |
dc.language | English | - |
dc.language.iso | en_US | en |
dc.publisher | WILEY-V C H VERLAG GMBH | - |
dc.subject | THRESHOLD IONIZATION SPECTROSCOPY | - |
dc.subject | ANALYTIC ENERGY GRADIENTS | - |
dc.subject | COUPLED-CLUSTER METHOD | - |
dc.subject | ELECTRONIC STATES | - |
dc.subject | EXCITED-STATES | - |
dc.subject | EXCITATION-ENERGIES | - |
dc.subject | AZABENZENES | - |
dc.subject | ABSORPTION | - |
dc.subject | PYRAZINE | - |
dc.subject | IMPLEMENTATION | - |
dc.title | Structure of pyridazine in the S-1 state: Experiment and theory | - |
dc.type | Article | - |
dc.identifier.wosid | 000258368700018 | - |
dc.identifier.scopusid | 2-s2.0-49649121477 | - |
dc.type.rims | ART | - |
dc.citation.volume | 9 | - |
dc.citation.issue | 11 | - |
dc.citation.beginningpage | 1610 | - |
dc.citation.endingpage | 1616 | - |
dc.citation.publicationname | CHEMPHYSCHEM | - |
dc.identifier.doi | 10.1002/cphc.200800168 | - |
dc.embargo.liftdate | 9999-12-31 | - |
dc.embargo.terms | 9999-12-31 | - |
dc.contributor.localauthor | Kim, Sangkyu | - |
dc.contributor.nonIdAuthor | Ahn, Doo-Sik | - |
dc.contributor.nonIdAuthor | Choi, Kyo-Won | - |
dc.contributor.nonIdAuthor | Baek, Sun Jong | - |
dc.contributor.nonIdAuthor | Choi, Young S. | - |
dc.contributor.nonIdAuthor | Lee, Sungyul | - |
dc.contributor.nonIdAuthor | Choi, Heechol | - |
dc.contributor.nonIdAuthor | Baeck, Kyoung Koo | - |
dc.type.journalArticle | Article | - |
dc.subject.keywordAuthor | ab initio calculations | - |
dc.subject.keywordAuthor | electronic structure ionization | - |
dc.subject.keywordAuthor | pyridazine | - |
dc.subject.keywordAuthor | transition states | - |
dc.subject.keywordPlus | THRESHOLD IONIZATION SPECTROSCOPY | - |
dc.subject.keywordPlus | ANALYTIC ENERGY GRADIENTS | - |
dc.subject.keywordPlus | COUPLED-CLUSTER METHOD | - |
dc.subject.keywordPlus | ELECTRONIC STATES | - |
dc.subject.keywordPlus | EXCITED-STATES | - |
dc.subject.keywordPlus | EXCITATION-ENERGIES | - |
dc.subject.keywordPlus | AZABENZENES | - |
dc.subject.keywordPlus | ABSORPTION | - |
dc.subject.keywordPlus | PYRAZINE | - |
dc.subject.keywordPlus | IMPLEMENTATION | - |
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