NeI2 Photofragmentation Dynamics Through Quasiclassical and Semiclassical Studies.

Abstract

The triatomic system NeI$_2$ has been studied under the consideration the diatom is found in an excited electronic state (B). The vibrational levels $(v=13,\ldots,23)$ are taken into account in this research. For such a study, we use two well-known theoretical procedure: the QCT (Quasi-Classical Trajectories) method, where the classical equations motion for nuclei are solved on a single potential energy surface (PES), unlike the TSH (Trajectory Surface Hopping) method, where they are solved in a bunch of crossed vibrational PES (diabatic representation). We have incorporated the Trajectory Surface Hopping - Fewest Switches (TSH-FS) in order to minimize the number of hoppings, allowing us calculate the probability of hopping between the different PES's, and the kinetic mechanism to track the path followed for the system until dissociation. By using these methods we are able to obtain several observables like the lifetimes, vibrational and rotational energies (I$_2$), dissociation channels, among others. Our results are compared with previous experimental and theoretical work.