Quantum Theory of the Chemical Bond / Edition 1

by R. Daudel

Overview

The present text is a rational analysis of the concept of the chemical bond by means of the principles of wave mechanics. The discussion of the material has been arranged so as to render its main content comprehensible for readers who may not have had pre"ious training in quantum mechanics. The text comprises three major parts. It begins with an exposition of the fundamental ideas. In this section the principles are reviewed from which de Broglie developed his mechanics; this allows the book to be read by chemistry majors and freshmen alike. However, we believe that it may also be of interest to university-and college teachers who must include certain aspects of quantum chemistry into their courses while being insufficiently familiar with the subject. It may even be of interest to science teachers in secondary schools. Finally, having been a witness to the evolution of these notions for over a quarter of a century, we present certain concepts from a particular point of view which might prove attractive to chemists of all kinds, perhaps even quantum chemists. The second, more technical part summarizes the methods of constructing wave functions that describe the electrons in molecules. This section can only be fully appreciated by those readers who are familiar with some aspects of the algorithms used in quantum mechanics.

Product Details

ISBN-13:	9789027702647
Publisher:	Springer Netherlands
Publication date:	09/30/1974
Edition description:	1974
Pages:	112
Product dimensions:	6.69(w) x 9.61(h) x 0.02(d)

Table of Contents

I. Fundamental Ideas.- 1. Introduction.- 2. Wave Mechanics.- 3. One-Electron Systems; the Hydrogen Atom and -Molecular Ion.- 4. Two-Electron Systems; the Helium Atom and the Hydrogen Molecule.- 5. Many-Electron Atoms; the Concept of Loge; Most Probable Configuration.- 6. The Concept of the Chemical Bond.- 7. The Basis of Stereochemistry.- 8. Intermolecular Forces.- II. Survey of Computational Techniques.- 9. The Independent-Electron Model; the Non-Invariant Concept of Orbital.- 10. Improvement and Extension of the Independent-Electron Model.- 11. Methods for the Calculation of Wave Functions, Assuming that Electrons can be Localized; Loge Functions, Core Functions, Bond Functions.- III. Applications.- 12. The Method of the Molecular Diagram and the Structure of De-localized Bonds.- 13. Chemical Equilibria; Biological and Pharmacological Applications.- 14. Reaction Rates; Theoretical Prediction of New Reactions; Applications to the Aetiology of Cancer.- Conclusion. Epistemological Considerations Regarding The Quantum Theory of the Chemical Bond.- - Towards an Epistemology of Quantum Theories.- - On the Epistemology of the Chemical Bond.- References.- Index of Subjects.