Ernie Davidson of Indiana University is supported by the Theoretical and Computational Chemistry Program to develop new quantum chemical techniques for understanding chemical concepts applicable to entire classes of reactions. Specifically, density functional theory (DFT) will be reformulated for intermediate spin states, and applied to small magnetic manganese clusters. DFT, Green's function methods, and conventional quantum chemical methods will all be used to investigate photoelectron processes in hydrocarbons and small inorganic anions. Insight is expected to be gained for both spectral assignments and the possible breakdown of orbital interpretations. Other applications include inorganic reaction mechanisms involving ruthenium complexes, and the photofragmentation of small peptides.
Computational quantum chemistry is very proficient at describing the properties of stable species, but is less accurate for reacting molecules. Part of this research aims to develop methods that are designed to follow chemical reactions and predict their outcomes. This will have implications in catalysis, laser ablation in computer chip manufacture, and peptide sequencing by mass spectral methods. Another part of this research focuses on improved theoretical descriptions of magnetic materials such as molecular magnets.
