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Kwon, Oh Hoon
Ultrafast Laser Spectroscopy and Nano-microscopy (ULSaN Lab)
Research Interests
  • Femtochemistry/biology, 4D electron microscopy, structural dynamics, materials phenomena


Ab initio study of the electronic spectrum of 7-hydroxyquinoline

DC Field Value Language Franz, J ko Peyerimhoff, SD ko Hanrath, M ko Kwon, Oh Hoon ko Jang, DJ ko 2014-11-14T00:19:36Z - 2014-11-13 ko 2005-03 ko
dc.identifier.citation CHEMISTRY LETTERS, v.34, no.3, pp.330 - 331 ko
dc.identifier.issn 0366-7022 ko
dc.identifier.uri -
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. ko
dc.description.statementofresponsibility close -
dc.language 영어 ko
dc.publisher CHEMICAL SOC JAPAN ko
dc.title Ab initio study of the electronic spectrum of 7-hydroxyquinoline ko
dc.type ARTICLE ko
dc.identifier.scopusid 2-s2.0-19544364910 ko
dc.identifier.wosid 000227710300026 ko
dc.type.rims ART ko
dc.description.wostc 1 *
dc.description.scopustc 1 * 2015-05-06 * 2014-11-13 *
dc.identifier.doi 10.1246/cl.2005.330 ko
dc.identifier.url ko
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