Clarifying the quantum mechanical origin of the covalent chemical bond.

ABSTRACT: Lowering of the electron kinetic energy (KE) upon initial encounter of radical fragments has long been cited as the primary origin of the covalent chemical bond based on Ruedenberg's pioneering analysis of H[Formula: see text] and H₂ and presumed generalization to other bonds. This work reports KE changes during the initial encounter corresponding to bond formation for a range of different bonds; the results demand a re-evaluation of the role of the KE. Bonds between heavier elements, such as H₃C-CH₃, F-F, H₃C-OH, H₃C-SiH₃, and F-SiF₃ behave in the opposite way to H[Formula: see text] and H₂, with KE often increasing on bringing radical fragments together (though the total energy change is substantially

SUBMITTER: Levine DS 

PROVIDER: S-EPMC7524788 | biostudies-literature | 2020 Sep

REPOSITORIES: biostudies-literature