Classical and quantum dynamics of polyatomic molecules in the gas phase

Abstract

Chemical Dynamics is the description of elementary reactions at the molecular level, at the scale of every reactive collision, through experiments and calculations that aim to understand the chemical reactions at the most fundamental level possible. From the theoretical point of view, the problem of molecular dynamics can be approached classically by the Newtonian description of motions - adding semiclassical corrections if necessary - or with a quantum treatment, solving Schrödinger's equation for the potential energy surface. This research internship - at Emory University under the supervision of Prof. Dr. Joel M. Bowman - will allow us a systematic study of reactions of atmospheric interest, employing what is most modern and advanced in terms of models and computational resources for the construction of high dimensionality potential energy surfaces and their use for studying reaction dynamics, either by classical or quantum methods - giving emphasis to non-adiabatic processes and to the calculations of state-to-state resolved quantities. (AU)