Molecular Electronic Structure Theory: Methods and Applications

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Henry F. Schaefer III of the University of Georgia is supported by the Theoretical and Computational Chemistry Program to continue his research in computational chemistry methodology and applications. The development, testing, and calibration of new methods for the approximate solution of the quantum mechanical Schrodinger equation will be carried out. These and other methodological outcomes will be used to explore a variety of important prototypical chemical problems. The long-range projects focus on the following topics: (1) multireference coupled cluster theory, (2) the SN2 reaction paradigm from gas phase to microsolvation and solution phase phenomena, and (3) theoretical design of precursors for stoichiometry-controlled chemical vapor deposition of optoelectronic materials. Outcomes are expected to enable new understanding of the fundamental manner in which atoms and molecules interact and react. The first principles description of molecular species begins with a theoretical examination of the appropriate electronic energy surface(s). Such potential energy surfaces are critical to even qualitatively understand how chemical reactions occur. The exploration of a variety of prototypical chemical reaction systems may ultimately make possible the complete computer modeling of entire classes of important chemical problems.