Theoretical Investigations of the Electronic Structure of Molecules

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In this project in the Theoretical and Computational Physical Chemistry Program of the Chemistry Division, Professor Parr will investigate alternative techniques for treating molecular electronic structure. Density functional methods will be used to develop new, computationally efficient methods for calculation of molecular properties and correlation energy. Electronegativity, hardness and softness, local hardness and softness, and reactivity index are chemical concepts derivable from density-functional theory to gain more insight into HSAB theory. The Harris-Pratt-Yang path integral approach to Kohn-Sham density-functional theory will be developed, as well as ensemble description of individual molecules. Entropy considerations and information theory will be used, along with the second order density matrix, wherein the cusp condition is used to advantage.