I. Fundamental Ideas.- 1. Introduction.- 2. Wave Mechanics.- - The de Broglie Wave and the Particle.- - The Wave Equation.- - Stationary States.- - Wave Mechanics as a Set of Theorems.- 3. One-Electron Systems; the Hydrogen Atom and -Molecular Ion.- - The Hydrogen Atom According to Bohr’s Theory.- - The Hydrogen Atom in Wave Mechanics.- - The Hydrogen Molecular Ion.- - The Nature of the Energy of a One-Electron System.- 4. Two-Electron Systems; the Helium Atom and the Hydrogen Molecule.- - The Wave Mechanics of the System.- - The Helium Atom.- - First Appearance of the Concept of the Loge.- - The Hydrogen Molecule.- 5. Many-Electron Atoms; the Concept of Loge; Most Probable Configuration.- - Electron Spin and Pauli Principle.- - The Concept of Loge.- - The Most Probable Electron Configuration in an Atom.- 6. The Concept of the Chemical Bond.- - Short History; Definition of Vicinity of a Nucleus.- - Core Loges and Bond Loges.- - The Differential Density in Some Diatomic Molecules.- - Saturated Molecules; the Systematics of Additive Molecular Properties; Isomerization Energy.- - Covalent Bond; Coordinative Bond.- - Electron-Deficient Molecules; Molecules with Excess Electrons; Localized and De-localized Bonds.- 7. The Basis of Stereochemistry.- - Single Bonds and the Concept of the Lone Pair.- 8. Intermolecular Forces.- - The Energy of a System of Electrons and the Concept of the Supermolecule.- - Long-Range Intermolecular Forces.- - Short-Range Intermolecular Forces.- II. Survey of Computational Techniques.- 9. The Independent-Electron Model; the Non-Invariant Concept of Orbital.- - The Non-Independency of the Electrons in the Independent-Electron Model.- - The Non-Invariant Nature of the Concept of Orbital.- - The Concept of Spin Orbital and the Consequences of the Pauli Principle for Its Application.- - The Non-Invariance of the Exchange Energy; the Definition of the Most-Localized Orbital.- 10. Improvement and Extension of the Independent-Electron Model.- - Variation Methods; the Concepts of Screening Effect and Self-Consistent Field.- - Configuration Interaction.- - Molecular Orbitals and the Approximation by a Linear Combination of Atomic Orbitals.- - Technical Foundations of the Theory of Loges.- 11. Methods for the Calculation of Wave Functions, Assuming that Electrons can be Localized; Loge Functions, Core Functions, Bond Functions.- - Loge Functions.- - Approximate Representation of Core Functions.- - The Representation of a Localized Bonding Loge.- - The Representation of Lone-Pair Loges.- - The Representation of De-localized Bonding Loges; ?–? Separation.- - Empirical and Semi-Empirical Methods.- III. Applications.- 12. The Method of the Molecular Diagram and the Structure of De-localized Bonds.- - Static Indices.- - Molecular Diagrams of Conjugated Hydrocarbons.- - Molecular Diagrams of Other Conjugated Molecules; Orientating Effect of Substituents and Hetero-Atoms.- - Graphite and the Metallic Bond.- 13. Chemical Equilibria; Biological and Pharmacological Applications.- - The Alkalinity of Conjugated Molecules in Their Electronic Ground State.- - The Alkalinity of Conjugated Molecules in the First Excited Electronic State.- - The Origin of Life on Earth; Evolution of the Species.- - Molecular Structure and Pharmacological Activity.- 14. Reaction Rates; Theoretical Prediction of New Reactions; Applications to the Aetiology of Cancer.- - The Theory of the Transition State.- - Molecules Reacting in the Ground State; Thermal Reactions.- - Photochemical Reactions.- - The Contribution of Quantumchemistry to Chemical Carcinogenesis.- 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.
