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.
Rezensionen / Stimmen
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 *
Sprache
Verlagsort
Zielgruppe
Für höhere Schule und Studium
Produkt-Hinweis
Illustrationen
Maße
Höhe: 237 mm
Breite: 163 mm
Dicke: 31 mm
Gewicht
ISBN-13
978-0-19-514086-6 (9780195140866)
Copyright in bibliographic data and cover images is held by Nielsen Book Services Limited or by the publishers or by their respective licensors: all rights reserved.
Schweitzer Klassifikation
Autor*in
Senior Technical WriterSenior Technical Writer, Schrodinger, Inc.
ProfessorProfessor, University of Oslo
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
