molecular dynamics

Molecular dynamics in chemistry is a theoretical approach used to understand the atomic motions that occur during a chemical reaction. It models how the potential energy of a reaction system changes with interatomic distances, representing the reaction's course as movement over this energy surface.1

This method investigates the quantum states of reactant and product molecules, offering a detailed treatment of reactions. It's crucial for testing theories like transition-state theory and has practical applications, such as in lasers, where understanding product energy states is vital.1

While ideally based on quantum mechanics, classical mechanics is often used for computational efficiency, though this can introduce some uncertainty. Despite these challenges, molecular dynamics provides valuable insights into how energy released in a reaction is distributed between product vibrations and kinetic energy.1