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...

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Hauptverfasser: Meisner, Jan, Markmeyer, Max N, Bohner, Matthias U, Kästner, Johannes
Format: Artikel
Sprache:eng
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