First-Principle Calculations of the Experimental Vibrational Spectrum of a Surface Adsorbate: Anharmonic Resonance Coupling between Fundamental and Binary Modes.
By including relevant physical properties in our modeling of a surface adsorbate system we can, from first principles, correctly calculate all experimentally observed features in the vibrational spectrum of CH3CH2O– and CD3CH2O– adsorbed on Cu(100). That is, we reproduce the number of observed modes, the vibrational frequencies, and intensities of the modes including the presence/absence of binary