The Virial Theorem and Covalent Bonding

The Journal of Physical Chemistry. a
George B BacskayK Ruedenberg

Abstract

A long-held view of the origin of covalent binding is based on the notion that electrostatic forces determine the stability of a system of charged particles and that, therefore, potential energy changes drive the stabilization of molecules. A key argument advanced for this conjecture is the rigorous validity of the virial theorem. Rigorous in-depth analyses have however shown that the energy lowering of covalent bonding is due to the wave mechanical drive of electrons to lower their kinetic energy through expansion. Since the virial theorem applies only to systems with Coulombic interaction potentials, its relevance as a foundation of the electrostatic view is tested here by calculations on analogues of the molecules H2+ and H2, where all 1/ r interaction potentials are replaced by Gaussian-type potentials that yield one-electron "atoms" with realistic stability ranges. The virial theorem does not hold in these systems, but covalent bonds are found to form nonetheless, and the wave mechanical bonding analysis yields analogous results as in the case of the Coulombic potentials. Notably, the key driving feature is again the electron delocalization that lowers the interatomic kinetic energy component. A detailed discussion of the ...Continue Reading

References

Dec 5, 2006·Journal of Computational Chemistry·Klaus Ruedenberg, Michael W Schmidt
Dec 5, 2006·Journal of Computational Chemistry·T BitterW H E Schwarz
Mar 3, 2007·Faraday Discussions·Philippe C HibertySason Shaik
Feb 21, 2009·The Journal of Physical Chemistry. a·Klaus Ruedenberg, Michael W Schmidt
Jul 20, 2011·The Journal of Physical Chemistry. a·Richard F W Bader
Jul 19, 2013·The Journal of Physical Chemistry. a·George B Bacskay, Sture Nordholm
Jun 2, 2014·The Journal of Chemical Physics·Michael W SchmidtKlaus Ruedenberg
Aug 30, 2016·Journal of Chemical Theory and Computation·Daniel S LevineMartin Head-Gordon
Apr 18, 2017·The Journal of Physical Chemistry Letters·Daniel S Levine, Martin Head-Gordon
Nov 18, 2017·The Journal of Physical Chemistry. a·George B Bacskay, Sture Nordholm

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Citations

Jun 12, 2019·Physical Chemistry Chemical Physics : PCCP·David Wilian Oliveira de Sousa, Marco Antonio Chaer Nascimento
Oct 12, 2019·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Pablo Carpio-MartínezFernando Cortés-Guzmán
Jun 12, 2020·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Sture Nordholm, George Bacskay
Jul 16, 2020·Chemistry : a European Journal·Gernot FrenkingNicole Holzmann
Aug 20, 2019·Journal of Molecular Modeling·Roman F Nalewajski
Sep 26, 2020·Chemistry : a European Journal·Zhenling WangJun Li
Jan 28, 2021·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Francesco SessaMartin Rahm
Oct 1, 2020·Nature Communications·Daniel S Levine, Martin Head-Gordon
Aug 12, 2021·Nature Communications·Leonard Reuter, Arne Lüchow
Apr 16, 2019·The Journal of Physical Chemistry Letters·Stephen K Knudson
Jun 15, 2019·The Journal of Physical Chemistry. a·George SchoendorffMark S Gordon
Jun 30, 2019·Chemical Reviews·Lili ZhaoGernot Frenking
Oct 31, 2019·The Journal of Physical Chemistry. a·Roman F Nalewajski

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