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Type: Artigo de periódico
Title: Solvent Effects On The Electronic Absorption Spectrum And Evaluation Of Nonlinear Optical (nlo) Properties Of [co2{μ-η2- (c6h5)cc(c6h4no2)}(co)6]
Author: Martin G.M.B.
Vargas M.D.
Da Cunha C.J.
Da Motta Neto J.D.
Abstract: We 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.
Editor: John Wiley & Sons Inc, New York, NY, United States
Rights: fechado
Identifier DOI: 
Date Issue: 2000
Appears in Collections:Unicamp - Artigos e Outros Documentos

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