作者: Julien Guthmuller , Benoît Champagne
DOI: 10.1063/1.2790907
关键词: Time-dependent density functional theory 、 Analytical chemistry 、 Polarizable continuum model 、 Molecular physics 、 Density functional theory 、 Raman spectroscopy 、 Resonance 、 Chemistry 、 Coherent anti-Stokes Raman spectroscopy 、 Excited state 、 Resonance 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....