Professor H. F. Schaefer at the University of Georgia is supported by the Theoretical and Computational Chemistry Program to continue his investigations of the electronic structure of molecules and their reactions. Testing and calibration of new methods for the approximate solution of Schrodinger's equation will proceed with an emphasis on high-order electron correlation. Applications of these and existing methods to relevant chemical problems will include ion-molecule reactions and highly strained organic species.
The first principles description of molecular species begins with a theoretical examination of the appropriate electronic energy surface(s). Such potential energy surfaces, which describe the fundamental manner in which atoms and molecules interact, are critical to even a qualitative understanding of how chemical reactions occur. Exploration of a variety of prototypical chemical problems may lead to the complete computer modeling of entire classes of important reactions.
