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OverviewThis book provides an introduction to the essentials of relativistic effects in quantum chemistry, and a reference work that collects all the major developments in this field. It is designed for the graduate student and the computational chemist with a good background in nonrelativistic theory. In addition to explaining the necessary theory in detail, at a level that the non-expert and the student should readily be able to follow, the book discusses the implementation of the theory and practicalities of its use in calculations. After a brief introduction to classical relativity and electromagnetism, the Dirac equation is presented, and its symmetry, atomic solutions, and interpretation are explored. Four-component molecular methods are then developed: self-consistent field theory and the use of basis sets, double-group and time-reversal symmetry, correlation methods, molecular properties, and an overview of relativistic density functional theory. The emphases in this section are on the basics of relativistic theory and how relativistic theory differs from nonrelativistic theory. Approximate methods are treated next, starting with spin separation in the Dirac equation, and proceeding to the Foldy-Wouthuysen, Douglas-Kroll, and related transformations, Breit-Pauli and direct perturbation theory, regular approximations, matrix approximations, and pseudopotential and model potential methods. For each of these approximations, one-electron operators and many-electron methods are developed, spin-free and spin-orbit operators are presented, and the calculation of electric and magnetic properties is discussed. The treatment of spin-orbit effects with correlation rounds off the presentation of approximate methods. The book concludes with a discussion of the qualitative changes in the picture of structure and bonding that arise from the inclusion of relativity. Full Product DetailsAuthor: Kenneth G. Dyall (Senior Technical Writer, Senior Technical Writer, Schrodinger, Inc.) , Knut Faegri (Professor, Professor, University of Oslo)Publisher: Oxford University Press Inc Imprint: Oxford University Press Inc Dimensions: Width: 23.70cm , Height: 3.10cm , Length: 16.30cm Weight: 0.907kg ISBN: 9780195140866ISBN 10: 0195140869 Pages: 544 Publication Date: 05 July 2007 Audience: College/higher education , Undergraduate Format: Hardback Publisher's Status: Active Availability: Manufactured on demand  We will order this item for you from a manufactured on demand supplier. 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 BibliographyReviewsI 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 I 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 Author InformationTab Content 6Author Website:Countries AvailableAll regions |
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