Abstract
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.
Highlights
The field of the chemical physics is very broad
Time resolved spectroscopic and pump-probe methods, in both the frequency and the time domains, have been especially useful for providing data to test theoretical methods [1,2]. These methods have been applied to the vibrational predissociation of an extensive variety of van der Waals complexes composed of three or more atoms with a range of bond energies, Mathematics 2020, 8, 2029; doi:10.3390/math8112029
We have investigated the vibrational predissociation process for the NeBr2 system by using trajectory surface hopping (TSH)
Summary
The field of the chemical physics is very broad. Among the main goals of the field is to study the properties and dynamics of molecular systems, including intra-and inter-molecular energy transfer processes leading to dissociation of excited molecules. Time resolved spectroscopic and pump-probe methods, in both the frequency and the time domains, have been especially useful for providing data to test theoretical methods [1,2] These methods have been applied to the vibrational predissociation of an extensive variety of van der Waals (vdW) complexes composed of three or more atoms with a range of bond energies, Mathematics 2020, 8, 2029; doi:10.3390/math8112029 www.mdpi.com/journal/mathematics. We implement the “kinetic mechanism” [15] to interpret the results of the TSH simulation This method considers two mechanism for transferring energy from the vibration of the diatom to the van der Waals modes. The first mechanism corresponds to a direct vibrational predissociation (VP) transfer of the dissociative coordinate
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