State-to-State Dynamics in Mode-Selective Polyatomic Reactions

Abstract

Chemical reactions are intrinsically quantum mechanical transformations of reactants to products. Recent experimental and theoretical advances have enabled the exploration of reaction dynamics with a quantum state resolution for both reactants and products. To this end, reactions involving more than three atoms are of particular interest, because they exhibit rich dynamics concerning the role of different reactant modes in controlling reactivity and product energy disposal. A clear understanding of the state-to-state dynamics requires new paradigms. In this Perspective, we examine some new concepts that have emerged from recent state-to-state studies of polyatomic reactions and illustrate the key role played by the transition state.

A neural network potential energy surface of the Li3 system and quantum dynamics studies for the 7Li + 6Li2 → 6Li7Li + 6Li reaction

“…In recent years, new approaches to quantum dynamics have also been evolving. 24,25 The statistical quantum-mechanical (SQM) method and time-dependent wave packet (TDWP) method are commonly used quantum dynamics methods. The SQM method has been widely used in the study of atom-molecule reaction system dynamics, and is suitable for the study of complex-forming reaction dynamics.…”