Introduction to Relativistic Quantum Chemistry

Inbunden, Engelska, 2007

AvKenneth G. Dyall,Knut Faegri,Inc.) Dyall, Kenneth G. (Senior Technical Writer, Senior Technical Writer, Schrodinger,University of Oslo) Faegri, Knut (Professor, Professor,Jr. Faegri, Knut,Knut Jr. Faegri

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This 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.

Produktinformation

Utgivningsdatum2007-07-05
Mått163 x 237 x 31 mm
Vikt907 g
FormatInbunden
SpråkEngelska
Antal sidor544
FörlagOUP USA
ISBN9780195140866

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Fysik inom Naturvetenskap och teknik
Analytisk kemi inom Naturvetenskap och teknik
Fysikalisk kemi inom Naturvetenskap och teknik

PART I: Foundations1: Introduction2: Basic Special Relativity3: Relativistic Electromagnetic InteractionsPART II: The Dirac Equation: Solutions and Properties4: The Dirac Equation5: Negative-Energy States and Quantum Electrodynamics6: Relativistic Symmetry7: One-Electron Atoms8: Properties of Relativistic Mean-Field TheoryPART III: Four-Component Methodology9: Operators, Matrix Elements and Wave Functions under Time Reversal Symmetry10: Matrices and Wave Functions under Double-Group Symmetry11: Basis Set Expansions of Relativistic Electronic Wave Functions12: Correlation Methods13: Molecular properties14: Density Functional Approaches to Relativistic Quantum MechanicsPART IV: Approximations to the Dirac equation15: Spin Separation and the Modified Dirac Equation16: Unitary Transformations of the Dirac Hamiltonian17: Perturbation Methods18: Regular Approximations19: Matrix Approximations20: Core Approximations21: Spin-orbit Configuration Interaction MethodsPART V: The Nature of the Relativistic Chemical Bond22: Relativistic Effects on Molecular Bonding and StructureAppendix A: Four-vector QuantitiesAppendix B: Vector RelationsAppendix C: Elements of Group TheoryAppendix D: Group TablesAppendix E: Change of Metric for Modified Wave FunctionsAppendix F: Two-Electron Gauge Terms for the Modified Dirac OperatorAppendix G: The Second-Order Term of the Douglas-Kroll ExpansionAppendix H: Transformed Operators for Electric and Magnetic PropertiesAppendix I: Gauge Term Contributions from the Breit Interaction to the Breit- Pauli HamiltonianAppendix J: Approximations in Relativistic Density Functional TheoryAppendix K: The Cowan-Griffin and Wood-Boring Equations.Appendix L: Supplementary ReadingBibliography

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.