The Theoretical and Computational Chemistry Program is funding Prof. J.Simons at the University of Utah. Over the next three years work in his group will focus on the dynamics of energy transfer and chemical reactions involving anion species. Specifically, for anions in which the extra electron is very weakly bound, the binding energy can be similar to the rotational energy level spacings of the underlying molecule. So, as the molecule rotates faster and faster, its rotational period approaches the orbiting period of motion of the electron, energy can be efficiently transferred and electron ejection can occur. Over the past several years, excellent experimental work in other groups has examined the rates of auto-detachment of electrons from such anions to study the coupling between rotation and electronic motions. In the present work, the theory of these events as well as their computational simulations will be undertaken. The chemist's ability to create new molecules and new materials relies heavily on understanding the electronic motions in atoms and molecules. As the science of chemistry enters the 21st century, it is focusing much of its efforts along two fronts: the interface between chemical science and life science- biological chemistry, and the design and synthesis of new materials with unusual properties. In the latter area, it is especially important for theoretical chemists to consider and to predict the electronic and chemical (e.g., stability and energy content) properties of molecules that have not yet been synthesized or even observed. An integral part of the theorists' ability to contribute to this effort lies in knowledge of how electronic energy, momentum, and angular momentum can be converted to energy, momentum, and angular momentum of the atoms and molecular fragments, within a molecule. The efforts being funded in this program are directed toward providing a basic theoretical framework for understanding and predicting such properties.
