Description
Book SynopsisThis book introduces relativistic methods in quantum chemistry to non-experts and students. Its five sections cover classically relativity background; the Dirac question; four component methods, including symmetry, correlation, and properties; approximate methods, including perturbation theory, transformed Hamiltonians, regular approximations, matrix approximations, and pseudopotential methods; and an overview of relativistic effects on bonding.
Trade ReviewI consider this to be an excellent and surprisingly affordable text. Above and beyond the copious scientific content and the clear exposition, the authors and publisher have obviously been extremely careful in the production process-the equations and text appear essentially error-free. Anyone looking for a comprehensive and practical reference with respect to relativistic quantum theory will be well served by this volume.
This book is an excellent guide to the theoretical background and the computational application of relativistic quantum chemistry. It lives up to the claim of being readable by the non-relativistic quantum chemist, and I can recommend it to anyone interested in using or developing these methods. * Chemistry World *
Table of ContentsPART 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
