A rigorous semiclassical theory for reaction rates at any temperature

 

Accurately describing the influence of quantum tunneling is essential for understanding many chemical reactions. In a recent paper published in the Journal of Chemical Physics, Simons Postdoctoral Fellow Joseph Lawrence combines a new real-time formulation of instanton theory with techniques from asymptotic analysis to derive a semiclassical theory for reaction rates that is valid at any temperature — overcoming the breakdown of traditional instanton theory at the “crossover temperature.”

Reference

Joseph E. Lawrence; “Semiclassical instanton theory for reaction rates at any temperature: How a rigorous real-time derivation solves the crossover temperature problem”; J. Chem. Phys. 161, 184115 (2024). DOI: https://doi.org/10.1063/5.0237368  arXiv: https://arxiv.org/abs/2409.02820