Electron and Magnetization Densities in Molecules and Crystals

Electron Densities and Reduced Density Matrices.- On the Calculation and Accuracy of Theoretical Electron Densities.- An Electrostatic Description of Chemical Binding.- Charge and Spin Densities in Solids.- Local Density Approach to Bulk and Surface Charge Densities.- Calculation of One-Electron Charge, Momentum and Spin Densities : The Statistical Exchange Approximation.- to Wave Scattering by Atoms and Molecules in the Free State.- Diffraction by Real Crystals : I. Kinematical Theory and Time Averaging.- Diffraction by Real Crystals : II. Extinction.- Exercise : Extinction and Ferroelectric Transition in RbH2PO4.- Exercise : Extinction Treatment in Polarized Neutron Experiments.- On Extinction (with an exercise).- Magnetic Neutron Scattering.- Exercises : Magnetic Neutron Scattering.- Optimal Experimental Conditions for Charge Density Determination.- Exercises : Experimental Problems.- The Measurement of Magnetic Structure Factors.- Error Analysis in Experimental Density Determination.- Analysis and Partitioning of Electronic Densities.- Multipolar Expansion of One-Electron Densities.- Partitioning of Hartree-Fock Atomic Form Factors into Core and Valence Shells.- Restricted Radial Functions for Analysis of Molecular Form Factors.- Algorithms for Fourier Transforms of Analytical Density Functions.- Exercises on Form Factor Models.- Real vs. Reciprocal Space Analysis of Electron Densities.- Imposing Non-Crystallographic Symmetry Constraints on Multipole Populations and Defining Local Atomic Coordinate Systems.- Interpretation of the Spin Densities in Metals and Alloys.- Interpretation of Magnetization Densities.- Thermal Smearing and Chemical Bonding.- Elastic X-Ray Scattering from Solids Containing Non-Rigid Pseudoatoms.- Vibrational Studies of X-Ray Molecular Form Factors and Intensities.- Force Constants in Diatomic Molecules, from Charge Densities.- Compton Scattering (with exercises).- Determination of Charge Densities and Related Quantities by use of High Energy Electron Scattering.- Exercise : Properties of Charge Densities Obtained from Electron Scattering from Nitrogen.- Magnetic Resonance and Related Techniques.- Electronic Densities in Molecules, Chemical Bonds and Chemical Reactions.- Spin, Charge, Momentum Densities : Their Relationships Amongst Themselves and With Other Physical Measurements.- Electron Distributions and Thermodynamics.- Exercise : Form Factors and their Application to Calculating Properties.- Chemical Interpretation of Deformation Densities.- Exercise : Density Analysis for the Cubic Modification of C2H2.- Applications of Electron Density Studies to Complexes of the Transition Metals.- The Chemical Interpretation of Magnetization Density Distributions.- Exercise : Relationship of Hultipole Populations to Orbital Occupancies of a Transition Metal Atom in a Tetragonally Distorted Octahedral Field.- Exercise : Calculation of the Magnetic Form Factor for the Spin Density of a 3d-shell in a Given Environment.- Effect of Crystal Forces and Hydrogen Bonding on Charge Density.