Analysis of a nonlinear optical response of CN− ions adsorbed on metal electrode: tentative interpretation by means of ab initio molecular calculations Original Research Article

The electronic and vibrational properties of CN− adsorbed on M metals (M=Pt, Ag, Au) have been studied through different quantum calculations (SCF, MCSCF and DFT) of the MCN− and MNC− molecular ions; moreover the IR and Raman intensities have been computed for each vibrational frequency. All these theoretical results allow us to have a better understanding of the spectra obtained by SFG (or DFG) experiments on Pt, Ag and Au electrodes which exhibit two resonances with Pt and an unique one with Ag and Au.