Time dependent density functional theory investigation of the resonance Raman properties of the julolidinemalononitrile push-pull chromophore in various solvents

作者: Julien Guthmuller , Benoît Champagne

DOI: 10.1063/1.2790907

关键词: Time-dependent density functional theoryAnalytical chemistryPolarizable continuum modelMolecular physicsDensity functional theoryRaman spectroscopyResonanceChemistryCoherent anti-Stokes Raman spectroscopyExcited stateResonance Raman spectroscopy

摘要: The absorption and resonance Raman spectra have been investigated for the first excited state of julolidinemalononitrile push-pull chromophore in cyclohexane, dichloromethane, acetonitrile by means time dependent density functional theory calculations. effect nonlocal exchange has considered using three different hybrid exchange-correlation functionals containing 20%, 35%, 50% exact Hartree-Fock exchange. interactions with solvent described polarizable continuum model. short-time approximation expression used to evaluate intensities, while vibronic spectroscopy employed determine both intensities excitation profiles. It is shown that a consistent description structure can be obtained provided an adequate amount, close included functional....

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