Magnetic Interactions in Molecules and Solids, Softcover reprint of the original 1st ed. 2015
Theoretical Chemistry and Computational Modelling Series

This textbook is the second volume in the Theoretical Chemistry and Computational Modeling series and aims to explain the theoretical basis of magnetic interactions at a level that will be useful for master students in physical, inorganic and organic chemistry.

The book gives a treatment of magnetic interactions in terms of the phenomenological spin Hamiltonians that have been such powerful tools for chemistry and physics in the past half century, starting from the simple Heisenberg and Ising Hamiltonians and ending with Hamiltonians that include biquadratic, cyclic or anisotropic exchange. On the other hand, it also explains how quantum chemical methods, reaching from simple mean field methods to accurate models that include the effects of electron correlation and spin-orbit coupling, can help to understand the magnetic properties. Connecting the two perspectives is an essential aspect of the book, since it leads to a deeper understanding of the relation between physical phenomena and basic properties. It also makes clear that in many cases one can derive magnetic coupling parameters not only from experiment, but also from accurate ab initio calculations.

1 Basic Concepts.- 1.1 Slater Determinants and Slater-Condon Rules.- 1.2 Generation of Many Electron Spin Functions.- 1.3 Perturbation Theory.- 1.4 Effective Hamiltonian Theory.- 2 One Magnetic Center.- 2.1 Atomic Magnetic Moments.- 2.2 The Eigenstates of Many-Electron Atoms.- 2.3 Further Removal of the Degeneracy of the N-electron States.- 3 Two (or More) Magnetic Centers.- 3.1 Localized Versus Delocalized Description of the Two-Electron/Two-Orbital Problem.- 3.2 Model Spin Hamiltonians for Isotropic Interactions.- 3.3 From Micro to Macro: The Bottom-Up Approach.- 3.4 Complex Interactions.- 4 From Orbital Models to Accurate Predictions.- 4.1 Qualitative Valence-Only Models.- 4.2 Magnetostructural Correlations.- 4.3 Accurate Computational Models.- 5 Towards a Quantitative Understanding.- 5.1 Decomposition of the Magnetic Coupling.- 5.2 Mapping Back on a Valence-Only Model.- 5.3 Analysis with Single Determinant Methods.- 5.4 Analysis of Complex Interactions.- 6 Magnetism and Conduction.- 6.1 Electron Hopping.- 6.2 Double Exchange.- 6.3 A Quantum Chemical Approach to Magnetic Interactions in the Solid State.- 6.4 Goodenough-Kanamori Rules.- 6.5 Spin Waves for Ferromagnets.

Targeted at Masters students in Chemistry

Designed as a textbook for those studying magnetic interactions in molecules and solids and magnetic materials

Provides a clear overview of the basics

Well illustrated with colour figures

Includes questions and solutions

Includes supplementary material: sn.pub/extras