Stationary Points of the Potential Surface for the Reaction F~+ CH_3Cl → FCH_3 + Cl~-: Results of Large-Scale Coupled Cluster Calculations

摘要

Stationary points of the potential surface for the S_N2 reaction F~- + CH_3Cl→ FCH_3 + Cl~- have been investigated by large-scale CCSD(T) calculations. The ion-dipole complexes in the reactant and product channels have well depths of 15.8 and 9.6 kcal mol~-1, respectively, and are separated by small barrier of 3.3 ± 0.3 kcal mol~-1. The molar reaction enthalpy at 298 K is obtained to be - 31.5 kcal mol~-1.