Feynman Force Analysis of Chemical Processes in Terms of Topological Atomic Contributions.

The nature of the chemical bond is analyzed in terms of the atomic contributions to the Feynman forces using the Quantum Theory of Atoms in Molecules and the Interacting Quantum Atoms method. This approach provides a means for quantifying the relationship between the atomic electronic reorganization and the evolution of functional group interactions with the forces exerted on the nuclear framework during a chemical transformation. Using this decomposition scheme, the forces driving a chemical process are locally assigned to atoms or functional group contributions. The interatomic component of the forces can be ascribed as bonding forces; their exchange-correlation and electrostatic contributions reveal the nature of the interactions affecting the forces on the nuclei. This method is used to analyze the chemical interactions involved in the formation of ground and excited state diatomic molecules, the prototropism of formamide, the Diels-Alder cycloaddition of 1,3-butadiene with ethylene, and the Jahn-Teller effect of hydrated transition metal complexes.