The Virial Theorem and Covalent
Bonding
Version 2 2018-09-23, 12:03
Version 1 2018-09-23, 12:03
Posted on 2018-09-23 - 12:03
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 role of the virial theorem in the context
of covalent binding is given.
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Bacskay, George B.; Nordholm, Sture; Ruedenberg, Klaus (2018). The Virial Theorem and Covalent
Bonding. ACS Publications. Collection. https://doi.org/10.1021/acs.jpca.8b08234
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AUTHORS (3)
GB
George B. Bacskay
SN
Sture Nordholm
KR
Klaus Ruedenberg