Giovedì 11 maggio 2023 - Ore 15:00 - Aula 32
Prof. Graham Worth - University College of London, UK
  Seminario  

Atoms and molecules are quantum mechanical particles and this is reflected in how they interact, either with each other or with light. Understanding how these interactions occur is fundamental to understanding chemistry. The talk will provide an overview of how individual molecular interactions and their outcomes can be observed experimentally, with emphasis being given to the use of light in initiating and following a reaction. This is the field of femto (and now atto) chemistry. Describing these experiments theoretically requires quantum molecular dynamics simulations and the basic ideas of these will be presented. This requires solving the time-dependent Schroedinger equation to follow the time-evolution of a wavefunction representing the nuclei moving over potential energy surfaces due to the electrons. For photo-excited reactions, however, the Born-Oppenheimer approximation that provides this picture breaks down and the coupling between the electronic and nuclear motion needs to be considered. This, known as non-adiabatic coupling, often dominates reactions.