International Tables for Crystallography (2006). Vol. C. ch. 8.7, pp. 713-734
https://doi.org/10.1107/97809553602060000615 |
Chapter 8.7. Analysis of charge and spin densities
Contents
- 8.7. Analysis of charge and spin densities (pp. 713-734) | html | pdf | chapter contents |
- 8.7.1. Outline of this chapter (p. 713) | html | pdf |
- 8.7.2. Electron densities and the n-particle wavefunction (p. 713) | html | pdf |
- 8.7.3. Charge densities (pp. 714-725) | html | pdf |
- 8.7.3.1. Introduction (p. 714) | html | pdf |
- 8.7.3.2. Modelling of the charge density (pp. 714-715) | html | pdf |
- 8.7.3.3. Physical constraints (p. 715) | html | pdf |
- 8.7.3.4. Electrostatic moments and the potential due to a charge distribution (pp. 716-721) | html | pdf |
- 8.7.3.4.1. Moments of a charge distribution (pp. 716-718) | html | pdf |
- 8.7.3.4.1.1. Moments as a function of the atomic multipole expansion (pp. 716-717) | html | pdf |
- 8.7.3.4.1.2. Molecular moments based on the deformation density (p. 717) | html | pdf |
- 8.7.3.4.1.3. The effect of an origin shift on the outer moments (pp. 717-718) | html | pdf |
- 8.7.3.4.1.4. Total moments as a sum over the pseudoatom moments (p. 718) | html | pdf |
- 8.7.3.4.1.5. Electrostatic moments of a subvolume of space by Fourier summation (p. 718) | html | pdf |
- 8.7.3.4.2. The electrostatic potential (pp. 718-720) | html | pdf |
- 8.7.3.4.3. Electrostatic functions of crystals by modified Fourier summation (pp. 720-721) | html | pdf |
- 8.7.3.4.4. The total energy of a crystal as a function of the electron density (p. 721) | html | pdf |
- 8.7.3.4.1. Moments of a charge distribution (pp. 716-718) | html | pdf |
- 8.7.3.5. Quantitative comparison with theory (pp. 721-722) | html | pdf |
- 8.7.3.6. Occupancies of transition-metal valence orbitals from multipole coefficients (pp. 722-723) | html | pdf |
- 8.7.3.7. Thermal smearing of theoretical densities (pp. 723-724) | html | pdf |
- 8.7.3.8. Uncertainties in experimental electron densities (pp. 724-725) | html | pdf |
- 8.7.3.9. Uncertainties in derived functions (p. 725) | html | pdf |
- 8.7.4. Spin densities (pp. 725-734) | html | pdf |
- 8.7.4.1. Introduction (p. 725) | html | pdf |
- 8.7.4.2. Magnetization densities from neutron magnetic elastic scattering (pp. 725-726) | html | pdf |
- 8.7.4.3. Magnetization densities and spin densities (pp. 726-727) | html | pdf |
- 8.7.4.3.1. Spin-only density at zero temperature (p. 726) | html | pdf |
- 8.7.4.3.2. Thermally averaged spin-only magnetization density (pp. 726-727) | html | pdf |
- 8.7.4.3.3. Spin density for an assembly of localized systems (p. 727) | html | pdf |
- 8.7.4.3.4. Orbital magnetization density (p. 727) | html | pdf |
- 8.7.4.4. Probing spin densities by neutron elastic scattering (pp. 727-729) | html | pdf |
- 8.7.4.4.1. Introduction (pp. 727-728) | html | pdf |
- 8.7.4.4.2. Unpolarized neutron scattering (p. 728) | html | pdf |
- 8.7.4.4.3. Polarized neutron scattering (p. 728) | html | pdf |
- 8.7.4.4.4. Polarized neutron scattering of centrosymmetric crystals (p. 728) | html | pdf |
- 8.7.4.4.5. Polarized neutron scattering in the noncentrosymmetric case (p. 728) | html | pdf |
- 8.7.4.4.6. Effect of extinction (pp. 728-729) | html | pdf |
- 8.7.4.4.7. Error analysis (p. 729) | html | pdf |
- 8.7.4.5. Modelling the spin density (pp. 729-730) | html | pdf |
- 8.7.4.6. Orbital contribution to the magnetic scattering (pp. 730-731) | html | pdf |
- 8.7.4.7. Properties derivable from spin densities (pp. 731-732) | html | pdf |
- 8.7.4.8. Comparison between theory and experiment (p. 732) | html | pdf |
- 8.7.4.9. Combined charge- and spin-density analysis (p. 732) | html | pdf |
- 8.7.4.10. Magnetic X-ray scattering separation between spin and orbital magnetism (pp. 733-734) | html | pdf |
- References | html | pdf |
- Figures
- Tables
- Table 8.7.3.1. Definition of difference density functions (p. 714) | html | pdf |
- Table 8.7.3.2. Expressions for the shape factors S for a parallelepiped with edges δx, δy, and δz (p. 719) | html | pdf |
- Table 8.7.3.3. The matrix M−1 relating d-orbital occupancies Pij to multipole populations Plm (p. 722) | html | pdf |
- Table 8.7.3.4. Orbital–multipole relations for square-planar complexes (point group D4h) (p. 723) | html | pdf |
- Table 8.7.3.5. Orbital–multipole relations for trigonal complexes (p. 723) | html | pdf |