Subject minimum energy path

This section deals with the application of moments of inertia for defining the geometries of coordination compounds and the structural correlations used to map the minimum energy paths of polytopal rearrangement processes in coordination compounds. The fluxionality of coordination compounds has long been recognised, and the pathways for rearrangement have been the subject of much debate. 

The kineties of eleetron-transfer reactions, which is also affected by the electrode potential and the metal-water interface, is more difficult and complex to treat than the thermodynamic aspects. While the theoretical development for electron transfer kinetics began decades ago, a practical implementation for surface reactions is still unavailable. Popular transition state-searching techniques such as the NEB method are not designed to search for minimum-energy reaction paths subject to a constant potential. Approximations that allow affordable quantum chemistry calculations to get around this limitation have been proposed, ranging from the electron affinity/ionization potential matching method to heuristic arguments based on interpolations. 

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