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Models for Bonding in Chemistry

  • ID: 1511774
  • Book
  • August 2010
  • 232 Pages
  • John Wiley and Sons Ltd
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Even though modern molecular quantum mechanics offers the natural basis for very elaborate numerical calculations, models of bonding that avoid the more mathematical aspects of the subject, in the spirit of Coulson s
Valence, are still of interest for stating elementary concepts of valence for atoms, molecules and their interactions.

Distinctive features of this book include:

- Models of bonding in molecules that mostly require the solution of quadratic equations with real roots.
- An introductory model of bonding in solids.
- A model of long–range Van der Waals interactions that avoid use of perturbation theory.
- A simple pictorial model of the electrostatic interactions that determine the shape of H–bonded dimers.
- Consistent use of atomic units from the very beginning for simplifying mathematical formulae.
- A comprehensive list of references and both author and subject indices.

The book covers, in a readable manner with minimal use of mathematics, the essentials of the different bonds occurring in chemistry. Intended for undergraduate students in chemical physics, physical, theoretical and quantum chemistry, it is also relevant to masters and postgraduate students and to any scientist or student who requires a straightforward approach to bonding in molecules and solids.
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1 Mathematical Foundations.

1.1 Matrices and Systems of Linear Equations.

1.2 Properties of Eigenvalues and Eigenvectors.

1.3 Variational Approximations.

1.4 The Atomic Units.

1.5 The Electron Distribution in Molecules.

1.6 Exchange–overlap Densities and The Chemical Bond.


2 The Chemical Bond.

2.1 An Elementary Molecular Orbital Model.

2.2 Bond Energies and Pauli Repulsions in Homonuclear Diatomics.

2.3 Multiple Bonds.

2.4 The Three–Centre Double Bond in Diborane.

2.5 The Heteropolar Bond.

2.6 Stereochemistry of Polyatomic Molecules.

2.7 sp–Hybridization Effects in First–Row Hydrides.

2.8 Delocalized Bonds.

2.9 Appendices.

3 An Introduction to Bonding in Solids.

3.1 The Linear Polyene Chain.

3.2 The Closed Polyene Chain.

3.3 A Model for the One–Dimensional Crystal.

3.4 Electronic Bands in Crystals.

3.5 Insulators, Conductors, Semiconductors, and Superconductors.

3.6 Appendix: The Trigonometric Identity.


4 The van der Waals Bond.

4.1 Introduction.

4.2 Elements of Rayleigh–Schrödinger (RS) Perturbation Theory.

4.3 Molecular Interactions.

4.4 The Two–State Model of Long–Range Interactions.

4.5 The van der Waals Interactions.

4.6 The C6 Dispersion Coefficient for the H H Interaction.

4.7 The van der Waals Bond.

4.8 The Keesom Interaction.

5 The Hydrogen Bond.

5.1 A Molecular Orbital Model of the Hydrogen Bond.

5.2 Electrostatic Interactions and the Hydrogen Bond.

5.3 The Electrostatic Model of The Hydrogen Bond.

5.4 The Rg HF Heterodimers.


Author Index.

Subject Index.

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Valerio Magnasco
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