Theoretical Investigations of the Electronic Structure of Molecules

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The Theoretical and Computational Chemistry Program of the Chemistry Division is supporting a research program by Robert G. Parr at the University of North Carolina, Chapel Hill, in which he is continuing his work on density functional theory. The new work continues the development of qualitative applications of the theory to a variety of systems of chemical significance. It also involves cooperation with Professor Yang of Duke University on further extension of the "divide and conquer" strategy they have developed for computational applications of the theory. %%% Density functional theory is an alternative to the commonly used ab initio approach to the quantum chemical description of molecules. It can be used in a qualitative manner to permit the deduction of useful correlations and generalizations with limited computational requirements. This research effort is developing further applications and techniques to broaden the utility of the method and apply it to currently puzzling chemical phenomena.