The absorption, fluorescence, and resonance Raman scattering spectra of pyridine, Agn, and Agn-pyridine (n=1-3) are theoretically investigated in order to gain insight of surface enhanced Raman scattering. The optimized ground state geometries and vibrational frequencies are obtained with density functional theory (DFT) calculations, and those of the low-lying excited states are predicted by TDDFT and configuration interaction singles (CIS). The absorption, fluorescence, and resonance Raman scattering spectra are then simulated with Franck-Condon factor calculations.

Theoretical study on absorption, fluorescence, and resonance Raman scattering spectra of silver cluster, Ag<sub>n</sub> and Ag<sub>n</sub>-pyridine complexes (n=1-3)

248th National Meeting (2014)

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Theoretical study on absorption, fluorescence, and resonance Raman scattering spectra of silver cluster, Agn and Agn-pyridine complexes (n=1-3)

Theoretical study on absorption, fluorescence, and resonance Raman scattering spectra of silver cluster, Ag_n and Ag_n-pyridine complexes (n=1-3)