SCF-X Alpha-SW Calculation of Electronic Energy Levels for Methanol Adsorbed on Alumina.

摘要

The calculation of vertical ionization potentials is reported for methanol, Al2O3,and a model CH3O - Al2O3system representing the surface adsorbate-substrate complex. The SCF-X alpha-SW technique was employed,and the orbital energies were obtained by means of the transition state method. The feasibility of using such calculations in the interpretation of UPS spectra for the methanol-alumina system is also discussed.