Analysis of charge and spin densities

Coppens, P.; Su, Z.; Becker, P. J.

doi:10.1107/97809553602060000615

Analysis of charge density 8.7.1

Analysis of spin density 8.7.1

Angular momentum 8.7.4.3.4

orbital 8.7.4.6, 8.7.4.6.1

Anharmonicity 8.7.3.5

Anomalous dispersion (scattering) 8.7.4.10.2

Antiferromagnetic order 8.7.4.4.2

Antiferromagnets 8.7.4.4.2

Approximations

Born–Oppenheimer 8.7.2, 8.7.3.5, 8.7.3.7.1

convolution 8.7.3.7.1, 8.7.4.5.2

crystal-field 8.7.4.5.1.2

dipolar 8.7.4.6.1, 8.7.4.6.1

Hartree–Fock 8.7.4.8

LCAO 8.7.4.5.3

Atom-centred expansion 8.7.4.5.1

Atom-centred models 8.7.3.2, 8.7.3.2

Atom-centred spherical harmonic approximation 8.7.3.2

Atomic dipole moment 8.7.3.4.1.1

Atomic orbital basis 8.7.3.6

Atomic quadrupole moment 8.7.3.4.1.1

Boltzmann statistics 8.7.4.3.2

Born–Oppenheimer approximation 8.7.2, 8.7.3.5, 8.7.3.7.1

Charge-cloud model 8.7.3.2

Charge densities, analysis of 8.7.1

Cohesive energy 8.7.3.4.4

Compton scattering 8.7.1, 8.7.2

Correlation coefficients 8.7.3.8

Coulombic self-electronic energy 8.7.3.4.3

Crystal-field approximation 8.7.4.5.1.2

Current density 8.7.4.2

Cusp constraint 8.7.3.3.2

Debye–Waller factor 8.7.4.5.1, 8.7.4.5.1

Deformation density 8.7.3.1

Deformation map 8.7.3.1, 8.7.3.1, 8.7.3.1

X − (X+N) 8.7.3.1

X − N 8.7.3.1

X − X 8.7.3.1

Density functionals 8.7.3.4.4

Difference densities 8.7.3.1

Dipolar approximation 8.7.4.6.1, 8.7.4.6.1

Dipole 8.7.3.4.1

Dipole moment

atomic 8.7.3.4.1.1

molecular 8.7.3.9

d orbital occupancies 8.7.3.6, 8.7.3.3

Elastic scattering

neutron 8.7.4.4

Electric field gradient 8.7.3.4.2.1

Electron density 8.7.2

experimental, errors in 8.7.3.8

thermally smeared 8.7.3.7.1

Electron distributions 8.7.1

Electroneutrality constraint 8.7.3.3.1

Electron kinetic energy 8.7.3.4.3

Electron spin, interaction with neutron spin 8.7.4.2

Electrostatic moments 8.7.3.4, 8.7.3.4.1.5

Electrostatic potential 8.7.3.4.2, 8.7.3.4.2.1

Electrostatic properties 8.7.3.4.3

Errors

in experimental electron density 8.7.3.8

Exchange-correlation energy 8.7.3.4.4

Extended solids 8.7.4.5.3

External vibrations 8.7.3.7.2

Extinction 8.7.4.4.6, 8.7.4.4.6

Ferromagnets 8.7.4.4.2

Flipping coil, radio-frequency 8.7.4.4.5

Flipping ratios 8.7.4.4.6

Gaussian radial functions 8.7.3.7.2

Gordon–Kim model 8.7.3.4.4

Hartree–Fock

approximation 8.7.4.8

Helimagnetic order 8.7.4.4.2

Hellmann–Feynman constraint 8.7.3.3.4

Hexacontatetrapole 8.7.3.4.1

Hexadecapole 8.7.3.4.1

Hohenberg and Kohn theorem 8.7.3.4.4

Hyperfine interaction 8.7.4.7.2

Idempotency conditions 8.7.3.5

Inner moments 8.7.3.4.2.1

Kappa model 8.7.3.2

Kinetic energy 8.7.3.4.4, 8.7.3.4.4

Larmor frequency 8.7.4.4.3

LCAO (linear combination of atomic orbitals) approximation 8.7.3.2, 8.7.3.7.1, 8.7.4.5.3

Librational temperature factor 8.7.3.7.2

Linear combination of atomic orbitals (LCAO) approximation 8.7.3.2, 8.7.3.7.1, 8.7.4.5.3

Magnetic

orbital structure factor 8.7.4.6.1

ordering 8.7.4.1

Magnetic scattering

X-ray 8.7.4.10.2

Magnetic structure factors 8.7.4.2, 8.7.4.4.1

X-ray 8.7.4.10.2

Magnetism 8.7.4.1

Magnetization density 8.7.4.1

Magnetostatic energy 8.7.4.7.1

Magnetostatic properties 8.7.4.7

Molecular dipole moment 8.7.3.9

Moments of a charge distribution 8.7.3.4

Momentum density distributions 8.7.2

Momentum space 8.7.2

Monopole 8.7.3.4.1

Mössbauer spectroscopy 8.7.3.4.2.1

Multipole expansions 8.7.3.4.1.1, 8.7.3.4.1.1, 8.7.3.4.1.1, 8.7.4.5.2

Multipole model 8.7.3.4.1.1

Neutron scattering

elastic 8.7.4.4

magnetic 8.7.4.2

polarized 8.7.4.4.3

Neutron spin

interaction with electron spin 8.7.4.2

Normalized spin density 8.7.4.3.1, 8.7.4.3.2, 8.7.4.3.3

n-particle density matrix 8.7.2

n-particle wavefunction 8.7.2

Nuclear structure factors 8.7.4.2, 8.7.4.4.4, 8.7.4.4.4, 8.7.4.5.1.3

Octupole 8.7.3.4.1

One-particle reduced density matrix 8.7.4.3.1

Open shell electrons 8.7.4.3.4

Orbital angular momentum 8.7.4.6.1

Orbital magnetism 8.7.4.6

Orbital momentum 8.7.4.3.1

Outer moments 8.7.3.4.1.5, 8.7.3.4.2.1, 8.7.3.4.2.2

Paramagnets 8.7.4.4.2

Physical constraints 8.7.3.3

Poisson's electrostatic equation 8.7.3.4.2.1, 8.7.3.4.3

Polarization

dependence 8.7.4.10.1, 8.7.4.10.1, 8.7.4.10.1

incident neutron 8.7.4.4.1, 8.7.4.4.1

Polarized neutron scattering 8.7.4.4.3

Polarized radiation, circularly 8.7.4.10.2

Promolecule 8.7.3.4.1.2

Promolecule density 8.7.3.1

Pseudo-atom moments 8.7.3.4.1.4

Quadrupole 8.7.3.4.1

Quadrupole moment 8.7.3.4.1.1, 8.7.3.4.1.1, 8.7.3.4.1.3, 8.7.3.4.1.3

Racah's algebra 8.7.4.6.1, 8.7.4.6.2

Radial constraint 8.7.3.3.3

Radio-frequency flipping coil 8.7.4.4.5

Residual map 8.7.3.1

Scattering

magnetic 8.7.4.6

magnetic X-ray 8.7.4.10

Thomson 8.7.4.10.1

Shape transform 8.7.3.4.1.5

Slater determinant 8.7.3.5

Spherical harmonic approximation, atom-centred 8.7.3.2

Spherical harmonic functions 8.7.3.2, 8.7.3.2, 8.7.3.6, 8.7.3.6

Spherical harmonic multipole model 8.7.3.2

Spin density

analysis of 8.7.1

errors 8.7.4.4.7

Spin-flip processes 8.7.4.4.6

Spin-magnetization densities 8.7.4.2, 8.7.4.3.1, 8.7.4.3.1, 8.7.4.3.1, 8.7.4.3.2, 8.7.4.3.2, 8.7.4.3.3, 8.7.4.3.3, 8.7.4.7

Spin-orbit coupling 8.7.4.3.4, 8.7.4.3.4

Spin-polarization effect 8.7.4.8

Spin structure factor 8.7.4.6.1

Static model map 8.7.3.1

Structure factor(s)

magnetic 8.7.4.2, 8.7.4.4.6, 8.7.4.5.1.3

magnetic orbital 8.7.4.6.1

magnetic X-ray 8.7.4.10.2

nuclear 8.7.4.2, 8.7.4.5.1.3

spin 8.7.4.6.1

Temperature factor(s)

librational 8.7.3.7.2

Thermal smearing 8.7.3.7

Thomson scattering 8.7.4.10.1

Tricontadipole 8.7.3.4.1

Valence map, X − X, X − N, and X −(X+N) 8.7.3.1

Wigner–Eckart theorem 8.7.4.3.2, 8.7.4.3.4, 8.7.4.3.4

X-ray scattering

magnetic 8.7.4.10

Chapter 8.7. Analysis of charge and spin densities

Chapter index