Vibrational predissociation versus intramolecular vibrational energy redistribution (IVR) in rare gas∙∙∙dihalogen complexes: IVR identified in Ar∙∙∙I2(B,ν′) using velocity-map imaging

The competition between multiple pathways sampled during the energetic relaxation of excited molecules can be difficult to experimentally decipher. The rare gas···dihalogen van der Waals complexes have remained key systems...

Study of the Vibrational Predissociation of the NeBr2 Complex by Computational Simulation Using the Trajectory Surface Hopping Method

The vibrational predissociation of NeBr2 has been studied using a variety of theoretical and experimental methods, producing a large number of results. It is therefore a useful system for comparing different theoretical methods. Here, we apply the trajectory surface hopping (TSH) method that consists of propagating the dynamics of the system on a potential energy surface (PES) corresponding to quantum molecular vibrational states with possibility of hopping towards other surfaces until the van der Waals bond dissociates. This allows quantum vibrational effects to be added to a classical dynamics approach. We have also incorporated the kinetic mechanism for a better compression of the evolution of the complex. The novelty of this work is that it allows us to incorporate all the surfaces for (v=16,17,…,29) into the dynamics of the system. The calculated lifetimes are similar to those previously reported experimentally and theoretically. The rotational distribution, the rotational energy and jmax are in agreement with other works, providing new information for this complex.

Vibrational predissociation of the phenol–water dimer: a view from the water

Predissociation dynamics of the phenol–water dimer were studied by detecting H2O fragments and using VMI to infer internal state distributions.