Magnetochemistry is a highly interdisciplinary field that attracts the interest of chemists, physicists and material scientists. Although the general strategy of theoretical molecular magnetism has been in place for decades, its performance for extended systems of interacting magnetic units can be very complicated. Professor Boca's book treats the "mosaic" of the theoretical approaches currently used in the field.
This book presents a review of the theoretical concepts of molecular magnetism. The first chapter of the book recapitulates the necessary mathematical background. An overview of macroscopic magnetic properties is then presented. Formulation of magnetic parameters and methods of their calculation are given, followed by a brief summary of magnetic behaviour. The core of the book deals with the temperature dependence of magnetic susceptibility for mononuclear complexes, dimers, and exchange-coupled clusters.
This book will be particularly useful for those scientists and students working in the field of molecular magnetism who need to refer to a complete and systematic treatment of the mathematics of magneto-chemical theory.
Chemists, Physicists, Material Scientists, Graduate Students, and Post-Doctoral Researchers.
Theoretical Foundations of Molecular Magnetism, 1st Edition
- Principles of quantum mechanics
- Approximate methods of quantum mechanics
- Angular momentum
- Tensor properties
- Molecular symmetry.
Macroscopic magnetic properties.
- Thermodynamic relationships
- Alternating fields
- Demagnetisation correction
- Overview of magnetic susceptibilities
- Statistical thermodynamics.
Microscopic magnetic properties.
- Electromagnetic potential
- The Schrödinger equation in a magnetic field
- Inclusion of the electron spin
- Inclusion of the nuclear spin
- Inclusion of the electron and nuclear spins
- The effect of nuclear structure.
Quantisation of relativistic Hamilton function
- The Dirac equation for a free electron
- The Dirac equation for an electron in the electromagnetic field
- Approximate solution of the Dirac equation
- Relativistic one-electon Hamiltonian terms
- Relativistic two-electron Hamiltonian terms
- The magnetogyric factor for the electron
- Molecular Hamiltonian terms.
Evaluation of magnetic parameters.
- Magnetic susceptibility
- The g-tensor
- The D-tensor.
Temperature dependence of magnetic susceptibility.
- Numerical aspects
- Optimisation algorithms
- Fitting the magnetic susceptibility. Summary. References.
Types of magnetic materials.
- Cooperative ordering.
Single magnetic centres.
- Crystal field theory
- Magnetic properties of free ions
- Zero-field splitting
- Orbital angular momentum contribution
- Other interactions in mononuclear systems. Summary. References.
Spin crossover systems.
Identification of spin transition
- Models of spin transition
- Properties of spin crossover systems.
- Isotropic exchange in dinuclear systems
- Non-isotropic exchange in dinuclear systems
- Other interactions in dinuclear systems.
- Trinuclear clusters
- Tetranuclear clusters
- Chain systems
- Double exchange. Summary. References.
Units and important definitions
- Angular momentum matrices
- Special Formulae
- Pascal constants for diamagnetic susceptibility
-Program for 3j, 6j, and 9j-symbols
- Program for low-spin to high-spin conversion.