Abstract
Coupled cluster calculations including single and double excitation operators plus a perturbative treatment of connected triples have been carried out for five stationary points of the potential energy surface of the S N2 reaction Cl − + CH 3Br → ClCH 3 + Br −. The ion–dipole complexes have well depths of 11.2 kcal mol −1 in the reactant and 18.2 kcal mol −1 in the product channel, respectively, and are separated by a barrier which is lower than the asymptotic reactant energy by 2.2 kcal mol −1. The enthalpy of reaction at 298 K is calculated to be −8.15 kcal mol −1.
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