AB Initio Propagator Theory of Clusters
Final rept. 1 Apr 1999-31 Mar 2002
KANSAS STATE UNIV MANHATTAN DEPT OF CHEMISTRY
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Oxidative processes involving aluminum lead to the creation of many intermediates whose structure and reactivity stimulate intense study. Aluminum-rich species are especially pertinent to the growth and structure of interfaces between bulk Al2O3 and metallic Al phases. Ceramics, minerals, reactive surfaces and catalytic supports often consist of oxides of aluminum. This project aims to improve understanding of the basic interactions between atoms of oxygen and aluminum at the atomic level. Quantum mechanical calculations on the structure and energetics of aluminum-oxygen clusters have been performed with methods that have predictive value for precise, spectroscopic experiments. The mathematical structure of the electron structure methods employed also allows for qualitative interpretations in terms of the language of one-electron theory which nonetheless retain a rigorous connection to the correlated, ab initio theory that underlies the calculations. Methodological advances that allow consideration of larger and more complex clusters have been developed as well.
- Physical Chemistry
- Atomic and Molecular Physics and Spectroscopy