TRIPOD: Highly accurate potential surfaces for quantum dynamics simulations of triiodide I3-
|Scientific Discipline||Computational chemistry|
|Principal Investigator(s)||Lucas Visscher|
The proposal concerns generation of potential surfaces for ground and excited states of triiodide I3- within an energy window of 5 eV using relativistic Multi-Reference Configuration Interaction (MRCI) calculations. The resulting potential surfaces are to be used to perform quantum dynamics simulations of the photodissocation of triiodide, one of the prototype reactions in femtosecond spectroscopy. It will be the first application of a new theoretical approach in which highly accurate 4-component relativistic calculations are combined with state-of-the-art quantum dynamics calculations to provide a fully ab initio treatment of a realistic chemical reaction.