Reaction cross sections and thermal rate constant for Cl− + CH 3 Br → ClCH 3+ Br− from J-dependent quantum scattering calculations
2016 | journal article. A publication with affiliation to the University of Göttingen.
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Reaction cross sections and thermal rate constant for Cl− + CH 3 Br → ClCH 3+ Br− from J-dependent quantum scattering calculations
Hennig, C. & Schmatz, S. (2016)
Physical Chemistry Chemical Physics, 18(29) pp. 19668-19675. DOI: https://doi.org/10.1039/C6CP02799G
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Details
- Authors
- Hennig, Carsten; Schmatz, Stefan
- Abstract
- Employing dimensionality-reduced time-independent quantum scattering theory and summation over all possible total angular momentum states, initial-state selected reaction cross sections for the exothermic gas-phase bimolecular nucleophilic substitution (SN2) reaction Cl + CH3Br - ClCH3 + Br have been calculated. The carbon–halogen bonds and the rotation of the methyl halides are taken into account. In agreement with previous calculations for J = 0, initial rotational motion of CH3Br decreases the reaction probability and consequently the cross sections. The experimentally obtained thermal rate constant for 300 K is reproduced within the experimental error. For lower temperatures, it is calculated to be below the experimental values but shows the same strong increase for T - 0.
- Issue Date
- 2016
- Journal
- Physical Chemistry Chemical Physics
- Organization
- Fakultät für Chemie
- Working Group
- RG Techert (Structural Dynamics in Chemical Systems)
- ISSN
- 1463-9084; 1463-9076
- Language
- English