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.
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Joshi et al. (1977) studied this question.
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