State‐to‐state quantum reactive scattering in four‐atom systems

Abstract

The recent advances in quantum mechanical studies of four‐atom reactions at the state‐to‐state level are reviewed. With six internal degrees of freedom, such reactions offer richer chemistry than the much studied atom–diatom reactions, but also pose challenges to the quantum mechanical treatment of the state‐to‐state scattering process. Several approaches that are capable of providing a complete solution to the problem have recently been suggested and a brief description and comparison of these approaches are given here. In addition, recent quantum mechanical state‐to‐state results for tetratomic reactions are discussed and a simple transition‐state‐based model is shown to provide useful insights into the correlation between reactant and product quantum states during a reaction. WIREs Comput Mol Sci 2017, 7:e1301. doi: 10.1002/wcms.1301This article is categorized under: Theoretical and Physical Chemistry > Reaction Dynamics and Kinetics