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Electronic Quenching in N((2)D) + N2 Collisions: A State-Specific Analysis via Surface Hopping Dynamics
B R L Galvão1, J P Braga2, J C Belchior2
1Departmento de Química, Centro Federal de Educacão Tecnológica de Minas Gerais, CEFET-MG, Av. Amazonas 5253, 30421-169, Belo Horizonte, Minas Gerais, Brazil.
Journal of Chemical Theory and Computation
|November 19, 2015
Summary
This study investigates the electronic quenching reaction between nitrogen atoms and molecules. Rotational energy promotes this reaction, while vibrational energy hinders it, leading to hotter products.
Area of Science:
- Chemical Kinetics
- Quantum Chemistry
- Atmospheric Chemistry
Background:
- The electronic quenching of excited nitrogen atoms by nitrogen molecules is crucial for understanding atmospheric phenomena.
- Accurate potential energy surfaces are essential for modeling reactive collisions.
Purpose of the Study:
- To investigate the N((2)D) + N2 → N((4)S) + N2 electronic quenching reaction.
- To analyze state-specific properties, including cross-section dependence on initial quantum states.
- To examine vibrational energy transfer and rovibrational product distributions.
Main Methods:
- Trajectory surface hopping method.
- Utilized two doublet and one quartet potential energy surfaces.
- Analyzed state-specific properties under thermalized conditions.
Main Results:
- Rotational excitation of reactant N2 promotes the reaction.
- Vibrational excitation of reactant N2 reduces reaction probability.
- Products exhibit increased vibrational and rotational energy ('hotter') under thermalized conditions.
Conclusions:
- The dynamics of the N((2)D) + N2 reaction are sensitive to the initial rovibrational states.
- Understanding these dynamics is key for atmospheric modeling.
- The study provides insights into energy transfer mechanisms in gas-phase reactions.
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