Binary combination and overtone modes in the C-H stretch region in ethoxy adsorbed on Cu(100): Experimental and calculated vibrational spectra

The C-H stretch and bend modes of ethoxy adsorbed on Cu(100) are investigat ed using Fourier transform infrared spectroscopy. Three fundamental stretch modes and four fundamental bend modes are assigned. In addition, five bina ry bend modes are identified; two combination and three overtone modes. It is demonstrated that by combining quantum mechanical ab initio electronic s tructure calculations and C-13 isotopic labeling, a conclusive assignment o f all observed modes is possible. The implications for the determination of surface/adsorbate geometry using vibrational spectroscopy are discussed. ( C) 2000 American Institute of Physics. [S0021-9606(00)70125-5].