Collaborative Research: Understanding Spin-Forbidden Reactions Mediated by Relativistic Nuclear-Electronic Hyperfine Coupling

Laura Motta of the Woods Hole Oceanographic Institution and Jochen Autschbach of the University at Buffalo are supported by an award from the Chemical Theory, Models, and Computational Methods program in the Division of Chemistry to develop and implement a theoretical method to explore new types of spin-forbidden chemical reactions. The team will implement quantum-theoretical calculations of chemical reactions that would not occur without a magnetic interaction between the spins of the electrons and the spin of the nucleus of a heavy element in these molecules. This magnetic interaction is called hyperfine coupling (HFC). The resulting theoretical method developments will be used to investigate the magnetic isotope effect (MIE) in reactions of small molecules containing mercury. Phenomena such as the “magnetic compass” in migratory birds may also be facilitated by such processes, and therefore the research has the potential to solve long-standing scientific mysteries. A greater understanding of spin-forbidden This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.