First-Principles Reaction Dynamics beyond Six-Atom Systems

Moving beyond the six-atomic benchmark systems, we discuss new age and future of first-principles reaction dynamics, which investigates complex, multichannel chemical reactions. We describe methodology starting from ab initio characterization stationary points, followed by full-dimensional potential energy surface (PES) developments dynamics computations. highlight our composite approach providing stationary-point properties with subchemical accuracy, Robosurfer program system enabling automatic PES development, applications for Cl + C2H6, F OH– CH3I post-six-atom reactions focusing on issues their solutions as well showing excellent agreement between theory experiment.