Force decomposition analysis along reaction coordinate
- 1 December 1977
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 67 (11) , 4880-4883
- https://doi.org/10.1063/1.434668
Abstract
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.Keywords
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