Beyond Born-Oppenheimer: Chemical Dynamics on Multiple Potential Energy Surfaces

University Of Maryland, College Park, College Park MD

Investigators

Abstract

Millard Alexander of the University of Maryland, College Park is supported by an award from the Theoretical and Computational Chemistry program within the Division of Chemistry for the development of theoretical tools to investigate, with high accuracy, reactions occurring on multiple coupled potential energy surfaces. Fully-quantum reactive scattering calculations are used to study the effects of spin-orbit branching in the products of elementary reactions. Among the reactions studied are several of atmospheric interest: the reactions of atomic oxygen and atomic fluorine with hydrogen chloride. This work is crucial to interpreting and challenging a large number of existing, detailed experimental investigations. The research has a broad impact through application to atmospheric, combustion and interstellar chemistry and involves international collaborations with leading theoretical and experimental chemists from Europe and Asia. Alexander also freely distributes several computer codes developed in his research group.