Trajectory studies of S_N2 nucleophilic substitution. IX. Microscopic reaction pathways and kinetics for Cl^-+CH₃Br

Classical trajectories and the analytic potential energy function PES1(Br)¹⁸ were used to study the dynamics and kinetics of the Cl^-+CH₃Br→ClCH₃+Br^- reaction. The aim was to determine how the microscopic mechanisms for the reaction depend on the Cl^-+CH₃Br relative translational energy E_rel and the CH₃Br vibrational and rotational temperatures T_v and T_r. Reaction cross sections, rate constants, and product energy partitioning distributions were determined as functions of E_rel, T_v, and T_r.