NeI2 Photofragmentation Dynamics Through Quasiclassical and Semiclassical Studies

Abstract

AbstractThe triatomic system NeI2 is studied under the consideration that the diatom is found in an excited electronic state (B). The vibrational levels (v=13, …, 23) are considered within two well‐known theoretical procedures: quasi‐classical trajectories (QCT), where the classical equations of motion for nuclei are solved on a single potential energy surface (PES), and the trajectory surface hopping (TSH) method, where the same are solved in a bunch of crossed vibrational PES (diabatic representation). The trajectory surface hopping fewest switches (TSHFS) is implemented to minimize the number of hoppings, thus allowing the calculations of hopping probability between the different PES's, and the kinetic mechanism to track the dissociation path. From these calculations, several observables such as, the lifetimes, vibrational and rotational energies (I2), dissociation channels, are obtained. Our results are compared with previous experimental and theoretical work.