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Resonances in the Entrance Channel of the Elementary Chemical Reaction of Fluorine and Methane
Author(s) -
Westermann Till,
Kim Jongjin B.,
Weichman Marissa L.,
Hock Christian,
Yacovitch Tara I.,
Palma Juliana,
Neumark Daniel M.,
Manthe Uwe
Publication year - 2014
Publication title -
angewandte chemie
Language(s) - English
Resource type - Journals
eISSN - 1521-3757
pISSN - 0044-8249
DOI - 10.1002/ange.201307822
Subject(s) - chemistry , elementary reaction , picosecond , methane , chemical reaction , fluorine , quantum chemistry , spectroscopy , quantum chemical , reaction mechanism , reaction dynamics , reactive intermediate , chemical physics , atomic physics , computational chemistry , molecule , physics , catalysis , laser , kinetics , quantum mechanics , organic chemistry
Abstract Extending the fully quantum‐state‐resolved description of elementary chemical reactions beyond three or four atom systems is a crucial issue in fundamental chemical research. Reactions of methane with F, Cl, H or O are key examples that have been studied prominently. In particular, reactive resonances and nonintuitive mode‐selective chemistry have been reported in experimental studies for the F+CH 4 →HF+CH 3 reaction. By investigating this reaction using transition‐state spectroscopy, this joint theoretical and experimental study provides a clear picture of resonances in the F+CH 4 system. This picture is deduced from high‐resolution slow electron velocity‐map imaging (SEVI) spectra and accurate full‐dimensional (12D) quantum dynamics simulations in the picosecond regime.