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Issue 29, 2016
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Reaction cross sections and thermal rate constant for Cl + CH3Br → ClCH3 + Br from J-dependent quantum scattering calculations

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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.

Graphical abstract: Reaction cross sections and thermal rate constant for Cl− + CH3Br → ClCH3 + Br− from J-dependent quantum scattering calculations

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Publication details

The article was received on 26 Apr 2016, accepted on 21 Jun 2016 and first published on 06 Jul 2016


Article type: Paper
DOI: 10.1039/C6CP02799G
Citation: Phys. Chem. Chem. Phys., 2016,18, 19668-19675
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    Reaction cross sections and thermal rate constant for Cl + CH3Br → ClCH3 + Br from J-dependent quantum scattering calculations

    C. Hennig and S. Schmatz, Phys. Chem. Chem. Phys., 2016, 18, 19668
    DOI: 10.1039/C6CP02799G

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