The recent successes of theoretical chemistry with improved programs and faster computers have generated a need for still faster machines. Experienced users wish to solve larger and larger problems of more and more relevance to the experimental chemist. Similarly, experimental chemists, seeing these results, are compelled to become new users. The acquisition of state-of-the-art computational equipment is essential to the modern chemistry department carrying out of frontier reseach. The Department of Chemistry of Vanderbilt University will use this award from the Chemistry Shared Instrumentation Program to help acquire an advanced parallel- and vector-processing research computer. The areas of chemical research that will be enhanced by the acquisition include the following: 1) The study of core ionization in atoms and molecules 2) Theoretical studies of molecular energetics and novel molecular structures 3) A collaboration between theoretical and experimental organic chemistry 4) Structure-reactivity relationships of ligands to nonmetals in hypervalent species 5) Mathematical modeling of in situ clean-up methods.
