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Conical intersection induced by the Jahn-Teller effect in molecular dynamic simulations
1School of Emergency Management and Safety Engineering, China University of Mining and Technology-Beijing Beijing 100083 China pengy@cumtb.edu.cn.
RSC Advances
|July 29, 2026
Summary
The Jahn-Teller effect creates a conical intersection that controls the oxygen-methane reaction pathway. This conical intersection (CIJT) modulates excited-state dynamics and nonadiabatic reactivity.
Area of Science:
- Chemical Dynamics
- Quantum Chemistry
- Reaction Mechanisms
Background:
- The Jahn-Teller effect is crucial in understanding molecular symmetry and electronic degeneracies.
- Excited-state reactions, particularly involving small molecules like oxygen and methane, present complex dynamics.
- Conical intersections are key features in nonadiabatic chemical reactions, enabling transitions between electronic states.
Purpose of the Study:
- To elucidate the role of a conical intersection induced by the Jahn-Teller effect (CIJT) in the oxygen-methane reaction.
- To characterize the molecular structure at the CIJT and its associated saddle points.
- To establish a link between topological features of conical intersections and nonadiabatic reactivity.
Main Methods:
- Utilized *ab initio* calculations to investigate the reaction system.
- Constructed a diabatic potential energy matrix to describe the system's electronic states.
- Analyzed the geometric phase effect and wave packet dynamics through the CIJT.
Main Results:
- Identified the CIJT as a critical junction for population transfer between electronic states.
- Observed destructive interference due to the geometric phase effect, leading to distinct nodal patterns.
- Demonstrated that CIJT topology influences reaction pathways and modulates reactivity by altering electronic state accessibility.
Conclusions:
- The study establishes a direct connection between Jahn-Teller induced topology and nonadiabatic reactivity.
- Conical intersections actively control excited-state dynamics in reactive intermediates.
- The findings provide a deeper understanding of how molecular structure influences chemical reaction pathways.
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