Energy decomposition analysis along the reaction coordinate. Theory and example: F − + HF → [FHF] −

Abstract

Based on Morokuma et al.'s energy decomposition scheme applied to molecular complexes, methods of energy decomposition are proposed for interactions involving changes of intramolecular coordinates. A method is proposed which decor poses the energy into an intramolecular term and intermolecular components (electrostatic, exchange, polarization, charge transfer and coupling) along the reaction coordinate connecting reactants to the transition state or products. The methods are then applied to a simple reaction FH + F − → [FHF] −.