Comparison of classical reaction paths and tunneling paths studied with the semiclassical instanton theoryElectronic supplementary information (ESI) available: Full description of the implemented algorithm, results of the functional benchmark, and reaction rate constants. See DOI: 10.1039/c7cp03722h
Atom tunneling in the hydrogen atom transfer reaction of the 2,4,6-tri- tert -butylphenyl radical to 3,5-di- tert -butylneophyl, which has a short but strongly curved reaction path, was investigated using instanton theory. We found the tunneling path to deviate qualitatively from the classical intri...
Gespeichert in:
Hauptverfasser: | , , , |
---|---|
Format: | Artikel |
Sprache: | eng |
Online-Zugang: | Volltext |
Tags: |
Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
|
Schreiben Sie den ersten Kommentar!