In recent years the experimental work in my group has been in two areas. The first is a study of the kinetics of oxidation-reduction reactions of chromium species in aqueous solution. The impetus for this work lies in the necessity of removing chromium from radioactive tank wastes before vitrification of the wastes. We are interested in the fundamental mechanisms for electron transfer in the processes that convert insoluble Cr(III) to soluble Cr(VI).
The second experimental program is an examination of the effects of solvation on the vibrational normal modes on ions in aqueous solution. We have studied in some detail the raman spectrum of HO2- and its isotopomer, DO2-. The spectrum in water is significantly different from that in the gas phase. Computer calculations confirm that waters of solvation affect the spectrum by decoupling the bending normal mode from the O-O stretching mode.
A significant part of my research is currently in the field of computational chemistry. Current ab initio programs provide a powerful tool for predicting and understanding molecular properties. Collaborations with Dr. Knight have involved calculation of hyperfine coupling constants for comparison with his experimental values obtained from ESR data. Current projects include calculation of the electron affinity of NO, structure and energetics of small NaCl crystal fragments, and the effect of shock waves on ionic crystals.