Aron Kuppermann is supported by the Theoretical and Computational Chemistry Program to use massively parallel computers to investigate resonances and electronically non-adiabatic effects in state-to-state triatomic reaction dynamics, and to generate benchmark state-to-state tetratomic reaction cross sections. Accurate three-dimensional quantum mechanical reactive scattering calculations will be performed to study the geometric phase effect and other electronic nonadiabatic coupling effects on tri- and tetratomic scattering processes. New algorithms and computing methodologies will be designed and implemented. Elementary bimolecular chemical reactions are the basic steps of complex technologically important systems, such as combustion processes, atmospheric chemistry, chemical lasers, and plasma reactors. Many reactive species are short-lived and not experimentally isolable, and thus studying their reaction rates theoretically is often the only approach to elucidate the molecular-level details. In this project, high-performance computing resources are essential to advancing our understanding of important gas-phase chemical reactions.
