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Covalent Bonding in the Hydrogen Molecule

Journal article
Authors G. B. Bacskay
Sture Nordholm
Published in Journal of Physical Chemistry A
Volume 121
Issue 48
Pages 9330-9345
ISSN 1089-5639
Publication year 2017
Published at Department of Chemistry and Molecular Biology
Pages 9330-9345
Language en
Links doi.org/10.1021/acs.jpca.7b08963
Keywords local kinetic-energy, thomas-fermi theory, density-functional theory, minimal basis-sets, chemical-bond, quantum-mechanics, orbital, contraction, atomic reactivity, electron-density, physical nature
Subject categories Physical Chemistry

Abstract

This work addresses the continuing disagreement between two schools of thought concerning the mechanism of covalent bonding. According to Hellmann, Ruedenberg, and Kutzelnigg, covalent bonding is a quantum mechanical phenomenon whereby lowering of the kinetic energy associated with electron sharing, i.e., delocalization, is the key stabilization mechanism. The opposing view of Slater, Feynman, and Bader has maintained that the source of stabilization is electrostatic potential energy lowering due to electron density redistribution to binding regions between nuclei. Following our study of H-2(+) we present an analogous detailed study of H-2 where bonding involves an electron pair with repulsion and correlation playing a significant role in its properties. We use a range of different computational approaches to study and reveal the relevant contributions to bonding as seen in the electron density and corresponding kinetic and potential energy distributions. The energetics associated with the more complex electronic structure of H-2, when examined in detail, clearly agrees with the analysis of Ruedenberg; i.e., covalent bonding is due to a decrease in the interatomic kinetic energy resulting from electronic delocalization. Our results support the view that covalent bonding is a quantum dynamical phenomenon requiring a properly quantized kinetic energy to be used in its description.

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