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Updated: Jul 21, 2025
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Photoelectron Imaging of Anions Illustrated by 310 Nm Detachment of F−
Published on: July 27, 2018
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NeI2 Photofragmentation Dynamics Through Quasiclassical and Semiclassical Studies
Loidel Puentes-Milián1, Ernesto García-Alfonso2, Maykel Márquez-Mijares1
1Instituto Superior de Tecnologías y Ciencias Aplicadas (InSTEC), Universidad de La Habana (UH), Ave. Salvador Allende 1110, Plaza de la Revolución, 10400, La Habana, Cuba.
Summary
This study investigates the NeI2 triatomic system using quasi-classical trajectories and trajectory surface hopping methods. Researchers analyzed excited electronic states and dissociation pathways, comparing results with existing data.
Area of Science:
- Chemical Physics
- Theoretical Chemistry
- Molecular Dynamics
Background:
- The NeI2 system is studied in an excited electronic state (B).
- Understanding the dynamics of triatomic systems is crucial in chemical reactions.
Purpose of the Study:
- To investigate the dynamics of the NeI2 triatomic system.
- To analyze vibrational levels (v=13-23) within excited electronic states.
- To compare theoretical methods for studying molecular systems.
Main Methods:
- Quasi-classical trajectories (QCT) on a single potential energy surface (PES).
- Trajectory surface hopping (TSH) method utilizing multiple crossed PES (diabatic representation).
- Trajectory surface hopping fewest switches (TSHFS) to minimize hoppings and calculate probabilities.
Main Results:
- Calculated lifetimes, vibrational and rotational energies of I2, and dissociation channels.
- Tracked dissociation pathways using kinetic mechanisms.
- Obtained hopping probabilities between different PESs.
Conclusions:
- The study provides insights into the dynamics of the NeI2 system.
- Comparison with experimental and theoretical work validates the employed methods.
- The findings contribute to understanding energy transfer and dissociation in excited triatomic molecules.
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