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Theoretical Foundations of Electron Spin Resonance
Physical Chemistry: A Series of Monographs
1st Edition - January 28, 1978
Author: John E. Harriman
Editor: Ernest M. Loebl
eBook ISBN:
9 7 8 - 1 - 4 8 3 1 - 9 1 6 6 - 9
Theoretical Foundations of Electron Spin Resonance deals with the theoretical approach to electron paramagnetic resonance. The book discusses electron spin resonance in… Read more
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Theoretical Foundations of Electron Spin Resonance deals with the theoretical approach to electron paramagnetic resonance. The book discusses electron spin resonance in applications related to polyatomic, probably organic, free radicals in condensed phases. The book also focuses on essentially static phenomena, that is, the description and determination of stationary-state energy levels. The author reviews the Dirac theory of the electron in which a four-component wave function is responsible for the behavior of the electron. The author then connects this theory with the nonrelativistic wave function theory. The book also addresses the relationship between spin Hamiltonian parameters and observable energy levels, as well as the expressions for specific spin Hamiltonian parameters concerning operators and wave functions. The book discusses wave- functions for open-shell systems; as well as how to extract values of spin Hamiltonian from information related to wave functions. The author then examines empirically adjusted parameters that can determine the wave function itself. This book can prove valuable for scientists involved with nuclear physics, molecular physics, and researchers in chemical physics.
Preface
Acknowledgments
Chapter 0. Review of Elementary Electron Spin Resonance
Systems Studied by Electron Spin Resonance
The Basic Electron Spin Resonance Experiment
Relaxation and Lineshape
The Spin Hamiltonian
The Electronic Zeeman Interaction
Magnetic Hyperfine Interactions
Equivalent Nuclei and Intensity Patterns
Other Interactions
Chapter I. The Origin of Magnetic Energy Levels
1. The Dirac Electron
Origin of the Dirac Equation
Some Properties of the Dirac Equation and Dirac Operators
Solutions of the Dirac Equation
Perturbations of the Dirac Hydrogen Atom
Other Calculations with Four-Component Functions
Summary of Section 1
2. The Relationship between Relativistic and Nonrelativistic Theories
Characteristics of and Criteria for Transformations
The Foldy-Wouthuysen Transformation
Foldy-Wouthuysen Transformation with Electric Fields Present
Partitioning of the Dirac Equation
Discussion of Terms Occurring in the Hamiltonian
Hydrogenic Ion Results
Summary of Section 2
3. Radiative Corrections
Quantum Electrodynamics
Anomalous Magnetic Moment
Modification of the Dirac Equation
Reduction to Nonrelativistic Form
Summary of Section 3
4. Relativistic Many-Electron Theories
The Bethe-Salpeter Equation
The Breit Equation
Reduction to Nonrelativistic Form
Other Methods
Discussion of Results
Extension to Many Electrons
Summary of Section 4
5. Effects of Nuclear Structure
Nuclear Size
Nuclear Moments
Summary of Section 5
6. The Separation of Nuclear and Electronic Motions
Center of Mass in Relativistic Quantum Mechanics
Nonrelativistic, One-Electron Atoms
Effect on Relativistic Corrections for One-Electron Atoms
Other Systems
Summary of Section 6
Chapter II. The Description of Magnetic Energy Levels
7. The Spin Hamiltonian as a Summary of Experimental Data
Isotropic Spin Hamiltonian for S = ½
Nearly Degenerate Electronic States
Nonisotropic Spin Hamiltonians
Powder Spectra
Summary of Section 7
8. The Relationship of the Spin Hamiltonian to Calculated Energy Levels
Partitioning Treatment
Spin Hamiltonian
States with Additional Degeneracies
Summary of Section 8
9. Perturbation Expressions for Spin Hamiltonian Parameters
Form of the Spin Hamiltonian
Spin Hamiltonian Parameters
Orientation Dependence of Spin Hamiltonian Parameters
Summary of Section 9
10. Summarizing Calculated Data in Terms of Density Matrix Components
Spin Components of Reduced Density Matrices
Relationship to Spin Hamiltonian Parameters
Summary of Section 10
Chapter III. Calculations
11. Wave Functions for Open-Shell Systems
Spin Couplings and Antisymmetry
Spin Eigenfunctions
The Interaction of Space and Spin via Permutational Symmetry
Comparison of Functions of Different Types
Other Methods of Calculation
An Example: Lithium Atom
Summary of Section 11
12. Evaluation of Spin Hamiltonian Parameters
Operators Involved
Basis Functions
Integrals
Summary of Section 12
13. Semiempirical Methods
Atomic Orbital Spin Density
All-Valence-Electron Semiempirical Methods
Pi-Electron Methods
Simple Valence Bond Treatments
Summary of Section 13
14. External Perturbations
Static and Dynamic Effects
Nature of the Interaction
Perturbation Treatments
Semiempirical Methods
Summary of Section
Appendices
Appendix A Classical Mechanics and Fields including Relativistic Forms; Units
Classical Mechanics of Particles
Electromagnetic Fields and Potentials
Charged Particles in Fields
Four-Vectors and Lorentz Transformations
Units
Appendix B Gauge Transformations in Nonrelativistic Quantum Mechanics
Appendix C Rotations, Tensors, Angular Momentum, and Related Topics
Angular Momentum Operators
Angular Momentum Eigenfunctions
Matrices of Angular Momentum Operators
Coupling of Angular Momenta
Time Reversal, Complex Conjugation, and Kramers Conjugation
Rotations
Tensors and Tensor Operators
Appendix D Reduced Density Matrices
Appendix E Some Useful Operator Identities and Matrix Relationships
Inverse of Operator Sum
Exponential Operators
Eigenvalues and Eigenvectors of a Complex Hermitian Matrix
Diagonalization and Inversion of 2 X 2 Matrices
Commutators of Spin-Dependent Operators with L2
Appendix F Summary of Terms in the Hamiltonian
References
Index
- No. of pages: 416
- Language: English
- Published: January 28, 1978
- Imprint: Academic Press
- eBook ISBN: 9781483191669