Vibrational predissociation study of NeIBr(A) using Quasiclassical Trajectories and Trajectory Surface Hopping methods

Abstract

The lifetimes of NeIBr were obtained for the vibrational levels v=12,…,19 and for the van der Waals (vdW) level n=1. Was used the Quasi-Classical Trajectories (QCT) and the Trajectory Surface Hopping (TSH) under a diabatic representation. A kinetic mechanism was implemented to study the vibrational predissociation. For this purpose, a bunch of trajectories were taken in order to properly describe the energy transfer up to 5 quanta from the IBr diatom to vdW modes. The results obtained were generally consistent with previous experimental results for this system.