Clarifying the quantum mechanical origin of the covalent chemical bond

Daniel S. Levine and Martin Head-Gordon ()
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Daniel S. Levine: University of California
Martin Head-Gordon: University of California

Nature Communications, 2020, vol. 11, issue 1, 1-8

Abstract: 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 $${}_{2}^{+}$$ 2 + 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 $${}_{2}^{+}$$ 2 + and H2, with KE often increasing on bringing radical fragments together (though the total energy change is substantially stabilizing). The origin of this difference is Pauli repulsion between the electrons forming the bond and core electrons. These results highlight the fundamental role of constructive quantum interference (or resonance) as the origin of chemical bonding. Differences between the interfering states distinguish one type of bond from another.

Date: 2020
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DOI: 10.1038/s41467-020-18670-8

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