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• W1996855157 abstract "Abstract A new methodology based on density functional theory (DFT) calculation to simulate surface-enhanced Raman scattering (SERS) spectra has been proposed, improving the theoretical approach by Aroca et al. This methodology aims at predicting differences in the enhancement factors among Raman bands in a SERS spectrum, thereby, helping one to interpret the SERS spectrum. A SERS spectrum of pyridine was simulated using Hartree–Fock, Moller–Plesset, and DFT methods. It has been found that the adsorption of pyridine is ascribed to a dipole–dipole interaction and that the DFT calculation is more efficient than the others from the viewpoints of the accuracy and computation time. A SERS spectrum of p-nitrophenol (PNP), which is a charge-separated molecule, was measured in a silver colloidal solution and simulated with the DFT calculation. The DFT calculation suggests that the adsorption of p-nitrophenol is attributed to a Coulombic interaction. In addition, the normal coordinate analysis of p-nitrophenol was performed on the basis of GF matrix method using the DFT force field, and the Raman bands that showed the strong SERS effect were assigned. It has been found from the assignments that an adsorption site cannot be specified when there are more than two adsorption sites even if the adsorption orientation of a molecule on a colloid is determined by surface selection rules, as defined by Moskovits et al. Consequently, the new methodology based on the DFT calculation is useful to predict the SERS effect for each band and will cut new path to apply SERS spectroscopy to quantitative microanalyses." @default.
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• W1996855157 date "2004-01-01" @default.
• W1996855157 modified "2023-09-27" @default.
• W1996855157 title "Surface-enhanced Raman scattering of pyridine and p-nitrophenol studied by density functional theory calculations" @default.
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• W1996855157 doi "https://doi.org/10.1016/j.vibspec.2003.09.009" @default.
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