Center for Computational Quantum Chemistry

The Center for Computational Quantum Chemistry is directed by Professor Henry F. Schaefer III, and seeks to develop theoretical and computational methods through mathematical models for describing and understanding the movement and function of electrons in molecules and to apply the theoretical methods to significant problems of broad chemical interest. Some of the theoretical methods under development include the configuration interaction, coupled cluster, and Brueckner methods and associated analytic gradient techniques. Additional theoretical work involves density functional theory, the evaluation of electron repulsion integrals, and the treatment of relativistic effects.

Currently, applications to several areas of chemistry are of special concern: (1) the potential energy hypersurfaces that govern elementary gas phase chemical reactions, including systems pertinent to combustion; (2) fundamental problems in physical organic chemistry involving, for example, carbenes and other biradical species and systems such as the [n] paracyclophanes and [10] annulene; (3) organosilicon chemistry, specifically the prediction and understanding of the properties of silicon analogs of both common and unknown hydrocarbon compounds; (4) hydrogen bonding in systems as complicated as the guanine-cytosine base pair; (5) the study of molecular ions and ion clusters pertinent to atmospheric chemistry.

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