| 1. |
- Bacskay, G B, et al.
(author)
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Is Covalent Bonding a One-Electron Phenomenon? Analysis of a Simple Potential Model of Molecular Structure
- 2010
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In: The Chemical Educator. - 1430-4171. ; 15, s. 42-54
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Journal article (peer-reviewed)abstract
- 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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| 2. |
- Turner, Anthony, 1950-
(author)
-
Biosensors
- 2002
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In: <em>Kirk-Othmer Encyclopedia of Chemical Technology</em> (on-line edition). - : Springer Science and Business Media LLC. ; , s. -2196
-
Book chapter (peer-reviewed)abstract
- This is an easily-accessible two-volume encyclopedia summarizing all the articles in the main volumes Kirk-Othmer Encyclopedia of Chemical Technology, Fifth Edition organized alphabetically. Written by prominent scholars from industry, academia, and research institutions, the Encyclopedia presents a wide scope of articles on chemical substances, properties, manufacturing, and uses; on industrial processes, unit operations in chemical engineering; and on fundamentals and scientific subjects related to the field.
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| 3. |
- Allen, Mark, et al.
(author)
-
The inhomogeneous boundary Harnack principle for fully nonlinear and p-Laplace equations
- 2023
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In: Annales de l'Institut Henri Poincare. Analyse non linéar. - : European Mathematical Society - EMS - Publishing House GmbH. - 0294-1449 .- 1873-1430. ; 40:1, s. 133-156
-
Journal article (peer-reviewed)abstract
- We prove a boundary Harnack principle in Lipschitz domains with small constant for fully nonlinear and p-Laplace-type equations with a right-hand side, as well as for the Laplace equa-tion on nontangentially accessible domains under extra conditions. The approach is completely new and gives a systematic approach for proving similar results for a variety of equations and geometries.
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