Vibrational predissociation of van der Waals complex using the quasiclassical trajectories and with jumps between the surfaces
Keywords:
Vibrational predissociation; van der Waals complexes; quasiclassical trajectory; trajectory surface hopping-fewest switchesAbstract
Introduction: The vibrational predissociation of van der Waals complexes has been studied using a wide range of theoretical and experimental methods. Despite this, there remains practical interest in them, as they form the basis for understanding the dissociation dynamics of complexes at low temperatures, given their presence in the upper layers of the atmosphere and in interstellar clouds.
Objectives: To study four van der Waals systems (NeBr₂, ArBr₂, NeI₂, and NeIBr), featuring variations in mass, interactions, and symmetry of their components, along with an expanded range of initial vibrational excitations compared to previous studies.
Methods: Two methods were employed in parallel: the quasi-classical trajectory method and the trajectory surface hopping with fewest switches method. Both methods are based on solving Hamilton´s equations for the system under study. The former operates under a single potential energy surface, while the latter allows individual motion on one of several coupled vibrational surfaces, enabling hops between them under specific conditions. The kinetic mechanism was also incorporated, providing deeper insight into the evolution of complex dissociation.
Results: For each system were calculated half-life time, vibrational and rotational energy distributions, maximum angular momentum of the diatomic fragment and the exit channels.
Conclusions: All results show strong agreement with experimental data and other theoretical calculations.
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