Current Research

 The Center for Computational Chemistry (previously known as the Center for Computational Quantum Chemistry) at the University of Georgia 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 theoectical methods under development include the multiconfiguration self-consistent-field (MCSCF), configuration interaction, coupled-cluster and Brueckner methods, and associated analytic gradient techniques. Additional theoretical work involves density-function theory, the evaluation of electron repulsion integrals, and the devlopment of methods with explicit dependence interelectronic coordinates.

Currently applications to several areas of chemistry are of special concern:

  • -the potential energy hypersurfaces that govern elementary gas phase chemical reactions, including systems pertinent to combustion
  • -fundamental problems in physical organic chemistry involving, for example, carbenes and other biradical species and systems such as the [n] paracyclophanes and [10] annulene
  • -organosilicon chemistry, specifically the prediction and understanding of the properties of silicon analogs of both common and unknown hydrocarbon compounds
  • -hydrogen bonding in systems as complicated as the adenosine-thymidene nucleoside pair
  • -the study of molecular and ion clusters pertinent to atmospheric chemistry
  • -metal-metal bonds in organometallic chemistry
  • -the systematic examination of molecular electron affinities
  • -quantum mechanical modeling of chemical vapor deposition (CVD) for systems such as gallium nitride.

The Center for Computational Chemistry is known "for the development of computational quantum chemistry into a reliable quantitative field of chemistry and for prolific exemplary calculations of broad chemical interest" (American Chemical Society citation, 1979). The more theoretical thrust of this research has been directed at one of the most challenging problems in molecular quantum mechanics, the problem of electron correlation in molecules.