RUI: Interdisciplinary Studies of Atomic and Molecular Interactions

Hydrogen and carbon monoxide are the two most abundant molecules in most astrophysical environments and are also important components in many industrial processes. The ability to model these diverse environments requires a quantitative understanding of the underlying quantum mechanics for many possible interactions involving these molecules. The theoretical calculations performed in this project would provide atomic and molecular collision data which is expected to improve the capability of kinetic models to make reliable predictions. The project would advance knowledge in fundamental and applied areas of physics, chemistry, and astrophysics. The project is designed to integrate research, teaching, and educational outreach and to provide excellent opportunities for undergraduates to begin training for science and engineering careers.

Molecule formation and collisions will be investigated for a variety of atomic and molecular systems using rigorous quantum mechanical methods. These systems will include atomic and molecular hydrogen interacting with other atoms and diatomic molecules (e.g. carbon monoxide). Theoretical calculations will address problems of astrophysical interest using a full-dimensional quantum mechanical formulation in an effort to gain insight into the most important mechanisms. Approximations will be tested and implemented as needed for the development of a full database of state-to-state rate coefficients. Kinetic models will use the data to explore non-equilibrium behavior for conditions required by the astrophysical environments. The dynamical studies will include atomic and molecular collisions at temperatures ranging from ultracold to ~ 10,000 K. Broader impacts of the project will include molecular dissociation and atomic desorption processes for metallic-hydride systems of interest to industry.