IUVSTA 15th International Vacuum Congress (IVC-15), AVS 48th International Symposium (AVS-48), 11th International Conference on Solid Surfaces (ICSS-11)
    Organic Films and Devices Thursday Sessions
       Session OF+SS-ThP

Paper OF+SS-ThP4
On the Relation between Experimental Vibrational Spectra and Spectra Determined from Ab Initio Calculations: Small Organic Molecules on Single Crystal Metal Surfaces

Thursday, November 1, 2001, 5:30 pm, Room 134/135

Session: Molecular Aspects of Organic Films Poster Session
Presenter: P. Uvdal, Lund University, Sweden
Authors: P. Uvdal, Lund University, Sweden
M.P. Andersson, Lund University, Sweden
A.D. MacKerell, Jr., University of Maryland
Correspondent: Click to Email
Using small organic molecules, alkoxies and pyridine, adsorbed on single crystal metal surfaces we show that a detailed understanding of the vibrational spectra is possible with the aide of ab initio electronic structure calculations. Specifically we investigate on an ab initio level the surface induced alteration of (a) isotopic shifts (b) intramolecular coupling and (c) Fermi resonance coupling between binary modes and fundamentals. The experimental data is obtained in UHV using a FTIR spectrometer.