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Hess B.A. — Relativistic Effects in Heavy-Element Chemistry and Physics
Hess B.A. — Relativistic Effects in Heavy-Element Chemistry and Physics

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Название: Relativistic Effects in Heavy-Element Chemistry and Physics

Автор: Hess B.A.

Аннотация:

Nineteen German scientists contribute seven chapters reporting on the work done during the 1990s in the Collaborative Research Program ("Schwerpunkt") of the German Science Foundation. The different theoretical tools are presented, as well as the results obtained using these methods for both simple and complicated (i.e. many-atom) systems. Coverage includes basic theory and quantum electrodynamics in strong fields; four-component Ab Initio methods for atoms, molecules and solids; relativistic quantum chemistry with pseudopotentials and transformed Hamiltonians; relativistic density functional theory; magnetic phenomena in solids; experimental and theoretical study of the chemistry of the heaviest elements; and experimental probes for relativistic effects in the chemistry of heavy d and f elements.


Язык: en

Рубрика: Физика/

Статус предметного указателя: Готов указатель с номерами страниц

ed2k: ed2k stats

Год издания: 2002

Количество страниц: 307

Добавлена в каталог: 22.06.2005

Операции: Положить на полку | Скопировать ссылку для форума | Скопировать ID
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Предметный указатель
Above-threshold ionization      6
Actinide compounds      157
Adsorption on surfaces      158
AIMP      108
AIMP, CG      109
AIMP, WB      109
AMFI      104
AMR      202 204
Anisotropy ratios      204
Anomalous magnetoresistance      202
ARCA      225
Aurophilicity      255
Automatic Rapid Chemistry Apparatus (ARCA)      225
Auxiliary spinors      132
Balian — Werthamer matrices      171 172
Band structure, antiferromagnetic FeO      151
Band structure, calculations      164 175
Basis expansion      66 68
Basis expansion, B-splines      53 68 70
Basis expansion, Cartesian Gaussians      75
Basis expansion, Gauss-type functions      69 75
Basis expansion, Slater-type functions      69 74 76
Basis expansion, universal Gaussian basis sets      70
Bloch spectral function      181
Bloch theorem, generalized      192
Bogoliubov — de Gennes equations      169
Bohr magneton      55
Bohr — Weisskopf      57
Bom — Oppenheimer approximation      36 63
Bound-state QED      39
Breit approximation      53 54
Breit interaction      64 68 69 78 81 96 128 137 168
Breit interaction, Gaunt term      64 81
Breit interaction, matrix elements      35
Breit interaction, operator      62 65
Breit interaction, retardation term      64
Breit — Pauli Hamiltonian      93
CCRC      115
CDFT      166
Central-field approximation      67 68
Chandrasekhar operator      36
Chang — Pelissier — Durand Hamiltonian      93
Charge conjugation      125
Chemical shift      104 122
Chromatography      219
CI      65 67 74 76
CI, direct      77
CI, full      69
CI, large scale      68 69
Clamped-nuclei approximation      63 64 67
Classical electrodynamics      10
Closure approximation      136
Clusters, mercury      119
CNRC      115
Coherent potential approximation      179
Cohesive properties, aluminium      150
Cohesive properties; 5d metals      146 147
Colle — Salvetti functional      139
Component, large      64 66
Component, small      64 66 79
Continuum dissolution      66 69 70
Cooper pair      172 174
Core polarization potentials      106 115
Core, choice of the      116
Core, polarization potentials      106 115
Correlation energy functional, relativistic      138 142
Correlation energy, atomic      139
Correlation energy, functional      134 145
Correlation energy, functional, relativistic, second order      139
Correlation energy, functional, second order      141
Correlation, dynamical      69
Correlation, nondynamical      69
Correlation, potential      141
Coulomb gauge      129
Coulomb states      5
Counterterms      126 127
Coupled-channel equations      18
Coupled-cluster      65 67 69 70 76 77 102
Cowan — Griffin      108 109
CPA      179
CPD      93
Cpp      106
Current density functional theory      166
Cusp of relativistic wave function      154
DBdG equations      173
Degussa process      252
Density functional theory      123
Density functional theory, relativistic, density-only form      129
Density functional theory, relativistic, four-current form      127
Density functional theory, relativistic, magnetization-dependent form      130 131
Density functional theory, relativistic, spin-dependent form      131 143
Density, magnetization      130
Density, scalar      130
DFT-IGLO      104
diamagnetic susceptibility      198
Dirac equation      61 62 91
Dirac equation, time-dependent      2
Dirac Hamiltonian      66
Dirac matrices      91
Dirac sea      17 35
Dirac — Bogoliubov — de Gennes equations      173
Dirac — Coulomb      113
Dirac — Coulomb — Breit      113
Dirac — Coulomb — Breit Hamiltonian      92 96
Dirac — Coulomb — Breit operator      127
Dirac — Fock      34
Dirac — Slater discrete-variational method      220
Discrete variational method      152
Dispersion forces      140
DKH      95
Douglas — Kroll transformation      94
Douglas — Kroll — Hess      110 113
Douglas — Kroll — Hess method      86
Douglas — Kroll — Hess operator      95
DS-DVM      220 232
ECP      99 106
ECP, large-core      116
ECP, scalar relativistic      118
ECP, small-core      116
Effective core potential      81 99
Effective core potentials      106
Effective Hamiltonian, valence-only      107
Effective-potential approximation      51
Electrodynamics, classical      10
Electrodynamics, quantum      1
Electron correlation      4 65
Electron paramagnetic resonance      122
Electron-atom scattering      70 73
Electron-positron pair creation      15
Electron-positron pair production      27
Electron-positron virtual pair      125
Elimination of the small component      92
Energy gradient      156
Energy, ponderomotive      2 4
Energy-momentum tensor      33
Equation of motion      3
Equivalence restriction      67
Ethene complexes      251
Exact exchange      137 149 152
EXAFS      207
EXAFS, magnetic      208
Exchange energy functional      133 144
Exchange energy functional, relativistic      142
Exchange-correlation, relativistic energy functional      132 135
Exchange-correlation, relativistic functionals      98
Exchange-correlation, relativistic potential      133
Existence theorem of RDFT      126 127
Extended X-ray absorption fine structure      207
Fano effect      211
Fermi contact interaction      104
Fermi distribution      50
Fermi surface      35
Feynman diagrams      29 42 43 48
Feynman gauge      128
Finite-difference method      6
Finite-element method      20 78
Finite-nucleus model      69
Floquet states      5
Foldy-Wouthuysen transformation      93
FORA      94
Four-current      126
Free-photon propagator      33
Fullerenes      155
Furry picture      40
g tensors      105
g-factor      28 60
Gauge dependence      127 129
Gauge invariance      129
Gauge invariance of exchange energy      134
Gell — Mann — Low — Sucher formula      41
Generalized gradient approximation      138 139 144 146 151
Generalized gradient approximation, relativistic form      144 145
Geometry optimization      155
Giant magnetoresistance      206
GMR      206
Gold compounds      248 254
Gold fluoride      245
Gold maximum      90
Gold-sulphur interaction      256
Gordon decomposition      130
Ground-state energy functional      132
Ground-state energy functional, four-current form      126
Ground-state energy, atomic      137
Hall resistivities      202
Hamilton-Jacobi equations      11
Hamiltonian in quantum field theory      125
Hamiltonian, Dirac — Coulomb      127
Hankel functions      177
Hartree energy, covariant      132
Hartree potential      154
Hartree product      64
Helium dimer      140
Hexafluorobenzene      249
High-harmonic generation      5
Highly charged ions      28
Homogeneous electron gas, relativistic      129 142
Hydrogen cyanide      252
Hypercoordination      254
Hyperfine splitting      28 32 57
Hyperfine stracture      28 30 55 57—60 73
Implicit density functional      136
Interconfigurational energies      151
Ion chemistry      245
Ionization potential, atomic      144
Ions, highly charged      28
Jellium model      103
Kinematical effects      89
Kinetic balance      66 68 74 75 79 81
Kinetic balance, approximate      70 75
Kinetic balance, exact      66
Kinetic balance, hierarchy      66
KKR formalism      180
KKR formalism, spin-polarized relativistic      178
KKR matrix      178
KKR theory      176
Knight shift      197 200
Kohn — Sham equations, relativistic      221
Kohn — Sham equations, relativistic, density-only form      134 152
Kohn — Sham equations, relativistic, four-current form      133
Kohn — Sham equations, relativistic, magnetization-dependent form      134
Kohn — Sham equations, relativistic, spin-dependent form      135
Kohn — Sham kinetic energy      132
Kohn — Sham perturbation theory      133 138
Kohn — Sham response function      136
Kohn — Sham single-particle energies      133
Kramers symmetry      118
Krieger — Li — Iafrate approximation      151
Krieger — Li — Iafrate approximation, relativistic      136 138
L spinors      67
Lamb shift      28 57
Lanthanide and actinide contraction      84
Laser fields, superintense      4
Laser-electron interaction      10
LCGTO-DF      102
LCGTO-FF      98
LDOS      188
LEED      211
Lepton, pair production      15
Lepton-antilepton pair production      2
Lifetimes      71
Ligand design      256
Limit, ultrarelativistic      23
Linear combination of atomic orbitals      153
Linear response      196
Local density approximation      138 139 142 151
Local density approximation, relativistic      142
Local density of states      188
Magnetic circular dichroism      213
Magnetic circular dichroism in X-ray absorption      207
Magnetic circular X-ray dichroism      207
Magnetic dichroism      211
Magnetic solids      163
Magnetic susceptibility, diamagnetic, Landau      198
Magnetic susceptibility, diamagnetic, Langevin      198
Magnetic susceptibility, paramagnetic. Van Vleck      198
Magnetic susceptibility, static      197
Magnetism, molecular      104
Magneto-optical Kerr effect      206 207
Magnetocrystalline      190
Magnetocrystalline anisotropy      168 190
Magnetoresistance anisotropy, spontaneous      202
Magnetoresistance, giant      206
Many-electron Hamiltonian      64
MAPW method      88
MASW      193
MBPT      70
mcd      213
MCSCF      65 66 68 69 77 81
MCXD      207
Metal, clusters      103 119
Metal, complexes      103
Metallophilicity      255
Methane activation      247 253
MEXAFS      208
Mini-max principle      66
Model potential      108
Model potentials      106
Model potentials, ab initio      108
Modified augmented spherical wave method      193
MOKE      206 207
Molecular magnetism      104
Molecular structures      245
Moller — Plesset perturbation theory      69 77
Molybdenum oxide      247
MP      106
MRD-CI      100
Multiple scattering theory, spin-polarized relativistic version      176
Multiple-scattering formalism      175
Muon, pair production      27
Negative continuum      129
Negative ions      140
NMR      86 87 104
NMR, parameters      122
NMR, shielding constants      104
No-pair approximation      127—129 132 133 139 152
Noncollinear spin structures      191
Noncollinearity      131 135
Nonlinear core corrections      148
Nonrelativistic limit      80
Nuclear magnetic resonance      122
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