title: Resonances in the entrance channel of the elementary chemical reaction of fluorine and methane.
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+CH4 →HF+CH3 reaction. By investigating this reaction using transition-state spectroscopy, this joint theoretical and experimental study provides a clear picture of resonances in the F+CH4 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.
authors.affiliation: Theoretische Chemie, Fakultät für Chemie, Universität Bielefeld, Universitätsstr. 25, 33615 Bielefeld (Germany).
authors.forename: Till
authors.initials: T
authors.lastname: Westermann
authors.forename: Jongjin B
authors.initials: JB
authors.lastname: Kim
authors.forename: Marissa L
authors.initials: ML
authors.lastname: Weichman
authors.forename: Christian
authors.initials: C
authors.lastname: Hock
authors.forename: Tara I
authors.initials: TI
authors.lastname: Yacovitch
authors.forename: Juliana
authors.initials: J
authors.lastname: Palma
authors.forename: Daniel M
authors.initials: DM
authors.lastname: Neumark
authors.forename: Uwe
authors.initials: U
authors.lastname: Manthe
keywords: ab initio calculations; molecular dynamics; photoelectron spectroscopy; potential-energy surfaces; van der Waals complexes