Dyall, Kenneth G.

Introduction to Relativistic Quantum Chemistry

Dyall, Kenneth G. - Introduction to Relativistic Quantum Chemistry, ebook


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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

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Keywords: Relativistic Electromagnetic, Negative-Energy, Electrodynamics, Mean-Field Theory, Molecular

Oxford University Press
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544 pages
Natural Sciences

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