Relativistic Quantum Chemistry: The Fundamental Theory of Molecular Science

Written by two researchers in the field, this book is a reference to explain the principles and fundamentals in a self-contained, complete and consistent way. Much attention is paid to the didactical value, with the chapters interconnected and based on each other. From the contents: * Fundamentals * Relativistic Theory of a Free Electron: Diracs Equation * Dirac Theory of a Single Electron in a Central Potential * Many-Electron Theory I: Quantum Electrodynamics * Many-Electron Theory II: Dirac-Hartree-Fock Theory * Elimination of the Small Component * Unitary Transformation Schemes * Relativistic Density Functional Theory * Physical Observables and Molecular Properties * Interpretive Approach to Relativistic Quantum Chemistry From beginning to end, the authors deduce all the concepts and rules, such that readers are able to understand the fundamentals and principles behind the theory. Essential reading for theoretical chemists and physicists.Content: Chapter 1 Introduction (pages 1–8): Chapter 2 Elements of Classical Mechanics and Electrodynamics (pages 9–50): Chapter 3 Concepts of Special Relativity (pages 51–112): Chapter 4 Basics of Quantum Mechanics (pages 113–150): Chapter 5 Relativistic Theory of the Electron (pages 151–182): Chapter 6 The Dirac Hydrogen Atom (pages 183–224): Chapter 7 Quantum Electrodynamics (pages 227–238): Chapter 8 First?Quantized Dirac?Based Many?Electron Theory (pages 239–313): Chapter 9 Many?Electron Atoms (pages 315–383): Chapter 10 General Molecules and Molecular Aggregates (pages 385–412): Chapter 11 Decoupling the Negative?Energy States (pages 413–446): Chapter 12 Douglas–Kroll–Hess Theory (pages 447–478): Chapter 13 Elimination Techniques (pages 479–501): Chapter 14 Special Computational Techniques (pages 503–515): Chapter 15 External Electromagnetic Fields and Molecular Properties (pages 517–554): Chapter 16 Relativistic Effects in Chemistry (pages 555–579):