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| - Resonance Raman Scattering of Rhodamine 6G as Calculated Using Time-DependentDensity Functional Theory
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| - In this work, we present the first calculation of the resonance Raman scattering (RRS) spectrum of rhodamine6G (R6G) which is a prototype molecule in surface-enhanced Raman scattering (SERS). The calculation isdone using a recently developed time-dependent density functional theory (TDDFT) method, which uses ashort-time approximation to evaluate the Raman scattering cross section. The normal Raman spectrum calculatedwith this method is in good agreement with experimental results. The calculated RRS spectrum shows qualitativeagreement with SERS results at a wavelength that corresponds to excitation of the S1 state, but there aresignificant differences with the measured RRS spectrum at wavelengths that correspond to excitation of thevibronic sideband of S1. Although the agreement with the experiments is not perfect, the results provideinsight into the RRS spectrum of R6G at wavelengths close to the absorption maximum where experimentsare hindered due to strong fluorescence. The calculated resonance enhancements are found to be on the orderof 105. This indicates that a surface enhancement factor of about 1010 would be required in SERS in order toachieve single-molecule detection of R6G.
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