Model SN2 Reaction Research Articles

Force decomposition analysis along reaction coordinate

An ab initio method for the calculation and analysis of force along the intrinsic reaction coordinate (IRC) is proposed. The force is expressed as a sum of chemically meaningful terms: electrostatic (ES), polarization (PL), exchange (EX), charge transfer (CT), their coupling term (MIX), and the intramolecular deformation force (def). The method has been applied to the model SN2 reaction: CH4+H−→H−+CH4, for which the IRC has become available. Emphasis is placed on the method and the type of results such an analysis yields.