Riassunto:
The interest of describing the ground state properties of a system in terms of one electron density (or its two spin components) is obvious, in particular due to the simple physical significance of this function. Recent experimental progress in diffraction made the measurement of charge and magnetization densities in crystalline solids possible, with an accuracy at least as good as theoretical accuracy. Theoretical developments of the many-body problem have proved the extreme importance of the one electron density function and presently, accurate methods of band structure determination become available. Parallel to the diffraction techniques, other domains of research (inelastic scattering, resonance, molecular spectroscopy) deal with quantities directly related to the one particle density. But the two types of studies do not interfere enough and one should obviously gain more information by interpreting all experiments that are related to the density together. It became necessary to have an International School that reviews the status of the art in the domain of "ELECTRON AND MAGNETIZATION DENSITIES IN MOLECULES AND CRYSTALS". This was made possible through the generous effort of N.A.T.O. 's Scientific Affairs Division, and I would specially thank Dr. T. KESTER, the head of this Division, for his help and competence. An Advanced Study Institute was thus held in ARLES, south France, from the 16th to the 31st of August 1978.
Contenuti:
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.
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