SURFACE-INDUCED ALTERATION OF ADSORBATE ELECTRONIC-STRUCTURE AND INTRAMOLECULAR VIBRATIONAL COUPLING - THE VIBRATIONAL-SPECTRUM OF 2-PROPOXIDE ON MO(110) AS DETERMINED BY AB-INITIO CALCULATIONS AND EXPERIMENTS

Interactions with the molybdenum surface have a strong influence on the vibrational spectrum of 2-propoxide on Mo(110). Using ab initio electronic-structure calculations the vibrational spectrum of the adsorbed 2-propoxide is determined. All major effects, experimentally observed by electron-energy-loss spectroscopy, are well reproduced by the calculation. Kinematic effects do not explain the observed changes. Calculations indicate that the changes in vibrational spectra are due to alterations of the intramolecular potential function and charge redistribution upon binding to the Mo. © 1995 The American Physical Society.