ArticleThe journal of physical chemistry. A2024
Controlling Electronic Coherences and the Curvature Induced by the Derivative Coupling at a Conical Intersection: A Quantum Ehrenfest (QuEh) Protocol for Reaction Path Following Application to "Channel 3" Benzene Photochemistry.
Article in The journal of physical chemistry. A, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 4 papers.
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Who cites it
4 citing papers in PubMed.
- Natural and engineered charge-transfer and diradical state mixing and retinal chromophore dynamics.Physical chemistry chemical physics : PCCP · 2026Review
- Why Computational Photochemistry Is Challenging and Will Probably Remain So: A Quantum Chemist's Perspective.Advanced science (Weinheim, Baden-Wurttemberg, Germany) · 2026Article
- Coherent Excitation of the CH Stretching Vibrations in CJournal of computational chemistry · 2025Article
- Real-Time CASSCF (Ehrenfest) Modeling of Electron Dynamics in Organic Semiconductors. Dynamics Reaction Paths Driven by Quantum Coherences. Application to a Radical Organic Semiconductor.The journal of physical chemistry. A · 2024Article
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Authors and funding
2 authors.
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Abstract
We report a protocol for the implementation of "reaction path following" from a transition state through a conical intersection, including both the path curvature induced by the derivative coupling and the corresponding induced electronic coherences. This protocol focuses on the "central" Gaussian wavepacket (initially unexcited) in the quantum Ehrenfest (QuEh) method. Like the reaction path following, the normal mode corresponding to the imaginary frequency at the transition state is given an initial momentum. The protocol is applied to the "channel 3" radiationless decay of benzene. We also demonstrate that one can enhance the effect of the derivative coupling and the electronic coherence with an IR pulse.
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