Solvent Effects On The Electronic Absorption Spectrum And Evaluation Of Nonlinear Optical (nlo) Properties Of [co2{μ-η2- (c6h5)cc(c6h4no2)}(co)6]

dc.creatorMartin G.M.B.
dc.creatorVargas M.D.
dc.creatorDa Cunha C.J.
dc.creatorDa Motta Neto J.D.
dc.date2000
dc.date2015-06-30T19:50:49Z
dc.date2015-11-26T14:47:10Z
dc.date2015-06-30T19:50:49Z
dc.date2015-11-26T14:47:10Z
dc.date.accessioned2018-03-28T21:57:24Z
dc.date.available2018-03-28T21:57:24Z
dc.identifier
dc.identifierInternational Journal Of Quantum Chemistry. John Wiley & Sons Inc, New York, Ny, United States, v. 80, n. 04/05/15, p. 1055 - 1061, 2000.
dc.identifier207608
dc.identifier
dc.identifierhttp://www.scopus.com/inward/record.url?eid=2-s2.0-0034319882&partnerID=40&md5=e03a3ddddd78d0c91edfb7ba2e47c569
dc.identifierhttp://www.repositorio.unicamp.br/handle/REPOSIP/107254
dc.identifierhttp://repositorio.unicamp.br/jspui/handle/REPOSIP/107254
dc.identifier2-s2.0-0034319882
dc.identifier.urihttp://repositorioslatinoamericanos.uchile.cl/handle/2250/1253158
dc.descriptionWe report semiempirical INDO/S calculations of the nonlinear optical (NLO) properties of the [Co2{μ-η2- (C6H5)CC(C6H4NO2)}(CO)6] complex, as part of a project to evaluate the prospective use of this system as an NLO device. The geometry was obtained from X-ray diffraction, and the experimental ultraviolet (UV)-visible spectrum was compared with the calculated (INDOS+SCRF) electronic spectrum. The frequency-dependent first hyperpolarizabilities βvec(-2ω; ω, ω) (second harmonic generation) were calculated using time-dependent Hartree-Fock (TDHF) theory, with the reference state evaluated at self-consistent field (SCF) level with the INDO/1 approximation.
dc.description80
dc.description04/05/15
dc.description1055
dc.description1061
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dc.languageen
dc.publisherJohn Wiley & Sons Inc, New York, NY, United States
dc.relationInternational Journal of Quantum Chemistry
dc.rightsfechado
dc.sourceScopus
dc.titleSolvent Effects On The Electronic Absorption Spectrum And Evaluation Of Nonlinear Optical (nlo) Properties Of [co2{μ-η2- (c6h5)cc(c6h4no2)}(co)6]
dc.typeArtículos de revistas


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