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Is Covalent Bonding a One-Electron Phenomenon? Analysis of a Simple Potential Model of Molecular Structure

Artikel i vetenskaplig tidskrift
Författare G B Bacskay
William Eek
Sture Nordholm
Publicerad i The Chemical Educator
Volym 15
Sidor 42-54
ISSN 1430-4171
Publiceringsår 2010
Publicerad vid Institutionen för kemi
Sidor 42-54
Språk en
Länkar dx.doi.org/10.1007/s00897102233a
Ämnesord In the Classroom; physical chemistry
Ämneskategorier Kemi

Sammanfattning

The aim of this work is to show that covalent bonding is essentially a one-electron quantum mechanical phenomenon. A correct understanding of the mechanism of covalent bonding in H2+ is therefore vital for the understanding and description of bonding in the more complex many-electron molecules. In addition to a standard molecular orbital treatment of H2+, in this work the molecule is also modeled simply as an electron in a square well potential as well as a molecule with Gaussian potential terms. These studies provide strong evidence that covalent bonding is a quantum mechanical phenomenon and a direct consequence of electron delocalization. For the study of more complex systems with comparable ease, a simple one-electron model is proposed where a given molecule is modeled as a superposition of screened atomic potentials, which can reproduce the appropriate atomic orbitals and their energies in a semi-quantitative manner. Application of this approach to the homonuclear diatomics H2 to F2 predict the existence of stable covalently bonded molecules with bond lengths which are in reasonable agreement with experiment. Comparisons are also made with the results of Hartree-Fock and density functional calculations in establishing support for the view that covalent bonding is indeed a one-electron phenomenon and should therefore be taught as such.

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