Vibrational predissociation study of NeIBr(A) using Quasiclassical Trajectories and Trajectory Surface Hopping methods - Archive ouverte HAL
Article Dans Une Revue Chemical Physics Letters Année : 2024

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

Résumé

The lifetimes of NeIBr were obtained for the vibrational levels and for the van der Waals (vdW) level . 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.
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Dates et versions

hal-04687529 , version 1 (04-09-2024)

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Loidel Puentes-Milián, Ernesto García-Alfonso, Maykel Márquez-Mijares, Jesus Rubayo-Soneira. Vibrational predissociation study of NeIBr(A) using Quasiclassical Trajectories and Trajectory Surface Hopping methods. Chemical Physics Letters, 2024, 849, pp.141427. ⟨10.1016/j.cplett.2024.141427⟩. ⟨hal-04687529⟩
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