Hennig, CarstenCarstenHennigSchmatz, StefanStefanSchmatz2017-02-102021-10-272017-02-102021-10-272016https://resolver.sub.uni-goettingen.de/purl?gro-2/91692Employing 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.enGoescholarhttps://goescholar.uni-goettingen.de/licenseReaction cross sections; thermal rate constant; scattering calculationsjournal_article10.1039/C6CP02799G27381461000380343100019https://resolver.sub.uni-goettingen.de/purl?gs-1/14231openAccess