Analysis of a nonlinear optical response of CN- ions adsorbed on metal electrode: tentative interpretation by means of ab initio molecular calculations
M. Tadjeddine et Jp. Flament, Analysis of a nonlinear optical response of CN- ions adsorbed on metal electrode: tentative interpretation by means of ab initio molecular calculations, CHEM PHYS, 240(1-2), 1999, pp. 39-50
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 Ram
an 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 exh
ibit two resonances with Pt and an unique one with Ag and Au. (C) 1999 Else
vier Science B.V. All rights reserved.