SCF-X Alpha-SW Calculation of Electronic Energy Levels for Methanol Adsorbed on Alumina.
Technical rept. 1 May 74-30 Apr 75,
TEXAS UNIV AT AUSTIN DEPT OF CHEMISTRY
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The calculation of vertical ionization potentials is reported for methanol, Al2O3, and a model CH3O - Al2O3 system 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.
- Atomic and Molecular Physics and Spectroscopy