As requested by the organizers of this symposium, this talk will introduce some foundational topics at a level aimed at graduate students. The unifying theme will be the inclusion of quantum effects in computational methods for chemical kinetics. I plan to give an overview of accurate quantum dynamics, quantized transition states, variational transition state theory based on reaction paths or variable reaction coordinates, corner-cutting tunneling, pressure effects, multi-structural anharmonicity (reactants and transition states with multiple conformers), free energy surfaces (potentials of mean force), and ensemble-averaged variational transition state theory (which has been useful for kinetic isotope effects in enzyme kinetics). If time permits, I will also introduce methods for electronically nonadiabatic dynamics.

Important concepts and computational methods in chemical dynamics

ACS Fall 2021

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