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| - S1 and S2 Excited States of Gas-Phase Schiff-Base Retinal Chromophores: ATime-Dependent Density Functional Theoretical Investigation
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| - In concert with the recent photoabsorption experiments of gas-phase Schiff-base retinal chromophores (Nielsenet al. Phys. Rev. Lett.2006, 96, 018304), quantum chemical calculations using time-dependent density functionaltheory coupled with different functionals and under the Tamm−Dancoff approximation were made on thefirst two excited states (S1 and S2) of two retinal chromophores: 11-cis and all-trans protonated Schiff bases.The calculated vertical excitation energies (Tv) and oscillator strengths (f) are consistent with the experimentalabsorption bands. The experimentally observed phenomenon that the transition dipole moment (μ) of S2 ismuch smaller that of S1 was interpreted by 3D representation of transition densities. The different opticalbehaviors (linear and nonlinear optical responds) of the excited states were investigated by considering differentstrengths of external electric fields.
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