Introduction to Relativistic Quantum Chemistry

PART I: Foundations 1: Introduction 2: Basic Special Relativity 3: Relativistic Electromagnetic Interactions PART II: The Dirac Equation: Solutions and Properties 4: The Dirac Equation 5: Negative-Energy States and Quantum Electrodynamics 6: Relativistic Symmetry 7: One-Electron Atoms 8: Properties of Relativistic Mean-Field Theory PART III: Four-Component Methodology 9: Operators, Matrix Elements and Wave Functions under Time Reversal Symmetry 10: Matrices and Wave Functions under Double-Group Symmetry 11: Basis Set Expansions of Relativistic Electronic Wave Functions 12: Correlation Methods 13: Molecular properties 14: Density Functional Approaches to Relativistic Quantum Mechanics PART IV: Approximations to the Dirac equation 15: Spin Separation and the Modified Dirac Equation 16: Unitary Transformations of the Dirac Hamiltonian 17: Perturbation Methods 18: Regular Approximations 19: Matrix Approximations 20: Core Approximations 21: Spin-orbit Configuration Interaction Methods PART V: The Nature of the Relativistic Chemical Bond 22: Relativistic Effects on Molecular Bonding and Structure Appendix A: Four-vector Quantities Appendix B: Vector Relations Appendix C: Elements of Group Theory Appendix D: Group Tables Appendix E: Change of Metric for Modified Wave Functions Appendix F: Two-Electron Gauge Terms for the Modified Dirac Operator Appendix G: The Second-Order Term of the Douglas-Kroll Expansion Appendix H: Transformed Operators for Electric and Magnetic Properties Appendix I: Gauge Term Contributions from the Breit Interaction to the Breit- Pauli Hamiltonian Appendix J: Approximations in Relativistic Density Functional Theory Appendix K: The Cowan-Griffin and Wood-Boring Equations. Appendix L: Supplementary Reading Bibliography