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## Introduction to Relativistic Quantum Chemistry (Hardback)"This 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 nonrelativisitic theory." — From the back cover ## $55.99 |

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Please contact us if you've got questions about this product.## Condition

**LIKE NEW:** The book is in excellent, like-new condition.

## Description

From the back cover: “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 explore. 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 perturbations 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.”

**BRIEF CONTENTS**

- Notation Conventions
- I: FOUNDATIONS
- 1 – Introduction
- 2 – Basic Special Relativity
- 3 – Relativistic Electromagnetic Interactions
- 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
- 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
- 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
- V: THE NATURE OF THE RELATIVISTIC CHEMICAL BOND
- 22 – Relativistic Effects on Molecular Bonding and Structure
- APPENDICES
- 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
- Index

## Details

- SKU:
- 1678
- Author:
- Dyall, Kenneth G. and Knut Fægri, Jr.
- Publisher:
- Oxford University Press
- Publish Date:
- 2007
- Format:
- Hardback
- Weight (pounds):
- 2.14
- Dimensions (W”xL”xH”):
- 6.4″x9.5″x1.5″
- ISBN-13:
- 9780195140866
- ISBN-10:
- 0195140869

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