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The Mechanism of Covalent Bonding

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George B. Bacskay , Jeffrey R. Reimers and Sture Nordholm

University of Sydney, School of Chemistry F11, Sydney, NSW 2006 Australia

J. Chem. Educ., 1997, 74 (12), p 1494

DOI: 10.1021/ed074p1494

Publication Date (Web): December 1, 1997

Section:

History, Education, and Documentation

Abstract

Covalent bonding is the natural consequence of the electron delocalization that occurs when two or more atoms form a stable molecule by the process of electron sharing. In an effort to present an easily accessible physical picture, covalent bonding is often described in terms of simple (but incorrect) electrostatic models that effectively ignore the quantum mechanical nature of electrons and the importance of delocalization. In this paper we reexamine the mechanism of covalent bonding, specifically with a view to its teaching, that starts with quantum theory and the interpretation of its predictions, such as electronic delocalization and the concomitant lowering of the electronic energy as bonding occurs. Indeed, delocalization is shown to be the central mechanism of covalent bond formation. These ideas are discussed in detail in the context of the simplest molecules: H₂⁺ and H₂. To help achieve our aims of teaching covalent bonding in a rigorous fashion from the start, we have developed a computer program as a teaching aid, that enables ready visualization of the essential concepts and predictions of quantum electronic structure theory as applied to atoms and molecules.

Keywords (Audience):

Second-Year Undergraduate

Keywords (Domain):

Physical Chemistry

Keywords (Subject):

Theoretical Chemistry

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This article has been cited by 12 ACS Journal articles (5 most recent appear below).

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  Energy changes of stationary states resulting from geometric parameter changes in the Hamiltonian can be understood by variational reasoning in terms of the physical attributes of the kinetic and the potential energy functionals. In atoms as well as ...
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The Mechanism of Covalent Bonding: Analysis within the Hückel Model of Electronic Structure
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Journal of Chemical Education2007 84 (7), 1201
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  The correct description and interpretation of covalent bonding require a quantum mechanical approach. Hückel molecular orbital theory, the simplest quantum mechanical model of molecular electronic structure, is (and in an accompanying online article) ...
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  Journal of Chemical Education2006 83 (3), 464
  The "old quantum theory" generates eigenvalues dependent entirely on the properties of classical orbits. Application of these old quantum theory ideas to diatomic molecules with one electron, such as H2+, is less successful than the corresponding ...
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Journal of the American Chemical Society2004 126 (13), 4132-4144
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Ab Initio and Density Functional Calculations of the Energies of the Singlet and Triplet Valence Excited States of Pyrazine
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  A total of 33 ab initio or density functional schemes are applied to evaluate the vertical excitation energies of each of six pyrazine triplet excited states while 22 schemes are applied for each of eight singlet excited states; recent EOM-CCSD(T) results ...
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