2020/08/26 by Matthias Feldmaier, Johannes Reiff, R. M. Benito +5 · 13 citations
Chemistry · Engineering · Mathematics · Physics and Astronomy · #Advanced Chemical Physics Studies #Advanced Memory and Neural Computing #Algorithm #Catalysis #Chemical Dynamics #Chemical physics #Chemistry #Classical mechanics #Computational chemistry #Computer science #Field (mathematics) #Isomerization #Kinetics #Mathematics #Physics #Population #Quantum mechanics #Reaction rate constant #Reactivity (psychology) #Spectroscopy and Quantum Chemical Studies #State (computer science) #Statistical physics #Trajectory #Transition state theory #physics.chem-ph
paper · pdf · doi:10.1063/5.0015509
published in The Journal of Chemical Physics 153(8), 084115 (American Institute of Physics) · Main article has 11 pages, 6 figures. Supplemental material has 4 pages, 1 figure
openalex publication_date 2020/08/26 · arxiv created 2020/11/08 · arxiv updated 2020/11/10 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05
The framework of transition state theory relies on the determination of a geometric structure identifying reactivity. It replaces the laborious exercise of following many trajectories for a long time to provide chemical reaction rates and pathways. In this paper, recent advances in constructing this geometry even in time-dependent systems are applied to the LiCN ⇌ LiNC isomerization reaction driven by an external field. We obtain decay rates of the reactant population close to the transition state by exploiting local properties of the dynamics of trajectories in and close to it. We find that the external driving has a large influence on these decay rates when compared to the non-driven isomerization reaction. This, in turn, provides renewed evidence for the possibility of controlling chemical reactions, like this one, through external time-dependent fields.