SCF-X Alpha-SW Calculation of Electronic Energy Levels for Methanol Adsorbed on Alumina.
Abstract
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.
Document Details
- Document Type
- Technical Report
- Publication Date
- May 26, 1975
- Accession Number
- ADA010540
Entities
People
- David C. Foyt
- J. Michael White
Organizations
- University of Texas at Austin